GI-568769 - ≥98% , CAS No.62001-32-5

CAS: 62001-32-5 Cat. No.: G418434 Formula: C₁₃H₁₁ClN₄ Peso molecolare: 258.71 Numero EC: 125-941-5

GRADE & PURITY ≥98%

Synonyms

SR-01000401371-1 | N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-4-chloroaniline | N-(4-Chlorophenyl)-1H-benzotriazole-1-methanamine | CBDivE_002420 | HMS1553A20 | DTXSID601232064 | SCHEMBL2490946 | STK361338 | (1H-1,2,3-Benzotriazol-1-ylmethyl)(4-chlorophenyl)a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Inhibitors for p90 Ribosomal S6 Protein Kinase 2

Specifications

Sinonimi

SR-01000401371-1 | N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-4-chloroaniline | N-(4-Chlorophenyl)-1H-benzotriazole-1-methanamine | CBDivE_002420 | HMS1553A20 | DTXSID601232064 | SCHEMBL2490946 | STK361338 | (1H-1,2,3-Benzotriazol-1-ylmethyl)(4-chlorophenyl)a

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

• ALogP: 3.744
• hba_count: 2
• Conteggio HBD: 1
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 504760007
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760007
• Sorrisi canonici: C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl
• IUPAC Name: N-(benzotriazol-1-ylmethyl)-4-chloroaniline
• InChIKey: PHAXIVPIOCGFIQ-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2
• Isomeri SMILES: C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl
• Peso molecolare: 258.71
• Reaxy-Rn: 535485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=535485&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Phenylalkylamines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Triazole - 1,2,3-triazole - Secondary amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 258.700 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.067 Da
• Monoisotopic Mass: 258.067 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No tested applications or protocols are provided for GI-568769 in the Product Data.

General protocol template for small-molecule screening (to be adapted by the user):

• Stock preparation:
  • Equilibrate vial to room temperature in a desiccator to prevent moisture condensation.
  • Prepare a DMSO stock (e.g., 10–50 mM) based on molecular weight from the CoA; vortex and sonicate if needed.
  • Aliquot into low-bind tubes; store at −20 °C. Avoid repeated freeze–thaw.
• Working solutions:
  • Dilute stock into assay buffer or media, keeping final DMSO ≤1–2% v/v.
  • Inspect for precipitation; if observed, increase dilution factor, adjust pH (if appropriate), or introduce a minimal non-ionic surfactant.
• Documentation:
  • Record lot number, preparation date, and stock concentration; attach the CoA with purity and identity data to the lab record.

Item-specific assay conditions, positive controls, or dilution ranges: Not specified for this item; refer to CoA/Spec Sheet.

Biological Roles

Item-specific biological roles, targets, or pathways are not provided for GI-568769. As a code-named screening compound, it should be treated as a test article with unknown or undisclosed bioactivity.

General considerations for research use (non-clinical, non-therapeutic):

• If applied in cells or biochemical assays, characterize:
  • Apparent potency and efficacy in the intended assay format.
  • Selectivity across a minimal off-target panel to detect promiscuous activity.
  • Potential assay interference liabilities (fluorescence quenching/emission overlap, redox cycling, aggregation/colloidal behavior). Employ counter-screens (e.g., detergent controls, dynamic light scattering, luciferase interference tests) as needed.
• ADME-relevant properties (permeability, stability in buffer or microsomes, protein binding) should be experimentally determined for your use case; none are specified for this item.
• Avoid making biological or therapeutic claims; this product is for research use only.

Until the chemical structure and provenance are confirmed from the CoA/SDS, refrain from extrapolating mechanism of action or biological roles.

Buffer Applications

This product is a small-molecule screening compound; it is not a buffering agent and has no assigned buffer capacity or pH range in the Product Data.

Practical notes (general):

• When dosing into buffers, maintain organic cosolvent (e.g., DMSO) at the lowest level that prevents precipitation, typically ≤1–2% v/v.
• If the compound is ionizable (unknown here), buffer pH may impact solubility and apparent potency; perform pH-screening experiments (e.g., pH 5.5, 7.4, 8.0) to establish suitable conditions.

Item-specific buffer recipes or pKa values: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Because GI-568769 is a single small molecule rather than a process solvent or reagent class, “green alternative” considerations apply primarily to solvent choice and handling practices during its use.

Greener practice guidance (general):

• Prefer water-based systems with minimal organic cosolvent where compatible with solubility and assay requirements.
• When an organic stock is necessary, DMSO is widely used; however, consider bio-based or lower-toxicity solvents if compatible (e.g., Cyrene, propylene carbonate, PEG-400 in limited amounts) while validating assay impact.
• Minimize solvent volumes through high-concentration stocks and accurate low-volume dispensing.
• Use closed systems and recover solvents when feasible; segregate halogenated from non-halogenated waste.

Illustrative comparison (literature, general):

• DMSO vs DMF/NMP: DMSO is generally preferred for worker safety and regulatory profiles; DMF and NMP carry stricter hazard classifications. Validate solubility/performance before switching.
• Acetonitrile vs methanol/ethanol: ACN often gives superior chromatography but is petro-derived and acutely toxic; ethanol is renewable and lower-toxicity but may impact assay biology.

Note: No item-specific environmental attributes (biodegradability, hazard categorization) are available for GI-568769 in the Product Data. Environmental assessment should be based on the SDS once full composition/structure is confirmed.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing use is provided for GI-568769. This product is supplied strictly for research use only and is not intended for human or veterinary applications.

General notes (non-clinical context):

• If used as an internal standard or process development surrogate in pharmaceutical R&D, document impurity profile, residual solvents, and stability under anticipated process conditions.
• For preformulation-style studies (e.g., solubility screening), ensure that compound identity and purity are verified by orthogonal methods (e.g., 1H NMR, LC-MS, HPLC assay) before drawing conclusions.
• Any claims regarding therapeutic use, safety, or efficacy are outside scope and are not made for this item.

Item-specific pharmacopeial listings (USP/EP/JP), impurity limits, or compendial tests: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific physical constants are not supplied in the current listing and should be obtained from the CoA/Spec Sheet.

• Item-specific (from Product Data):
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting/Boiling Point, Density, Refractive Index, pKa, logP, UV-Vis cutoff: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/typical for small-molecule solids):

• Many screening compounds are crystalline or amorphous solids with limited aqueous solubility and improved solubility in polar aprotic solvents (e.g., DMSO, DMF, NMP) and halogenated or aromatic solvents depending on functionality.
• For practical work:
  • Determine solubility empirically in DMSO first (common stock concentration targets: 10–50 mM), then dilute into assay buffers with cosolvent ≤1–2% v/v to minimize precipitation.
  • If acid/base functionality is suspected, evaluate solubility in pH-adjusted media or upon salt formation.
  • Record actual concentration by UV-Vis only if extinction coefficient is known; otherwise quantify by quantitative NMR or LC-UV against a standard.

Note: Do not treat generalized values as specifications for this item. Always defer to the item’s CoA and SDS.

Quality and Grades

• Item-specific (from Product Data):
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

Context and guidance (general):

• Screening-library compounds are typically supplied at synthetic purity sufficient for discovery workflows (often ≥90–95% by HPLC/UPLC), but the exact specification varies by supplier and catalog line. Because no numeric purity appears in the current listing, verify the actual assay (e.g., HPLC area%, qNMR, residual solvents) on the CoA.
• If a stabilizer, counter-ion, or solvate/hydrate form is used, it will be disclosed on the CoA. This impacts molar calculations and solubility. No stabilizer is specified for this item in the listing.
• For chromatographic applications (e.g., reference standards), ensure the UV baseline profile and trace metal content meet your method needs. If you require special grades (HPLC grade, LC-MS verified, trace metal screened), contact us for a lot meeting those criteria.
• Documentation: Lot-specific CoA typically includes identity confirmation (HRMS, 1H NMR; sometimes 13C NMR), purity method/conditions, and water/solvent content (KF/GC). Where not specified here, rely on the CoA as the governing document.

Recommendation:

• On receipt, perform an incoming QC fit for purpose: quick HPLC and 1H NMR check, plus LC-MS if used in biological assays. Record exact assay purity for dose normalization.

Reaction and Applications

• Manufacturer Applications (verbatim): Not provided in the listing.

Given the category placement (small molecules/compound libraries), GI-568769 is intended for research screening, chemical biology, or method development. Without disclosed structure, application notes must remain general and non-item-specific.

Potential research uses (general, non-exhaustive):

• Primary/secondary biochemical or cell-based screening as a test article in SAR campaigns.
• Analytical spike-in or system suitability tests in LC/MS method development when matrix effects are being assessed with non-endogenous analytes.
• Proof-of-concept studies for sample handling (adsorption, recovery, microextraction) using a representative small molecule.

Practical tips:

• Prepare concentrated DMSO stocks (e.g., 10–50 mM) and aliquot to avoid freeze–thaw.
• For plate-based assays, equilibrate compound/DMSO solutions to ambient temperature and vortex before dispensing to prevent concentration gradients.
• Track lot number and exact purity from the CoA; normalize dose by assay purity if necessary (e.g., mass × purity correction).
• If the structure is later disclosed and contains reactive motifs (e.g., Michael acceptor, aldehyde, isocyanate), incorporate appropriate quench controls and covalent reactivity assessments (GSH trapping, time-dependence studies).

Note: No claim is made here about any specific biological target or reaction class for GI-568769 due to lack of structural and application details in the Product Data.

Reaction Conditions

No structure or reactivity data are provided for GI-568769; therefore, no item-specific reaction conditions can be recommended.

General guidance (if employing as a substrate or control in method development):

• Begin with small-scale trials (≤0.05 mmol) to map solvent compatibility (e.g., MeCN, DCM, THF, toluene, dioxane, ethanol) and temperature limits.
• Monitor by LC-MS or TLC with orthogonal visualization (UV at multiple wavelengths; staining if chromophore-poor), since chromophoric properties are unknown.
• Establish stability windows prior to scaling: perform forced-degradation screens (acid/base, oxidative, thermal, photolytic) to inform handling.
• If metal-catalyzed reactions are anticipated, screen standard ligand/catalyst sets (e.g., Pd/C–couplings, Cu-mediated substitutions) only once the presence of compatible functional groups is confirmed by structural data.

Item-specific temperature ranges, catalysts, or yields: Not specified for this item; refer to CoA/Spec Sheet.

Safety and Handling

Authoritative safety data for GI-568769 must be taken from the SDS. The current product record does not provide GHS classification elements.

• Item-specific (from Product Data):
  • GHS Classification / Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
  • Research Use: For research use only.
  • Storage: Store at −20 °C.
  • Shipping: Ice chest + ice pads.

General laboratory precautions (chemistry knowledge):

• PPE: laboratory coat, safety glasses, and suitable gloves (e.g., nitrile). Consider double-gloving for unknown tox profiles.
• Engineering controls: handle powders in a fume hood or ventilated enclosure to prevent inhalation and cross-contamination.
• Avoid: ingestion, inhalation of dust, contact with skin/eyes. Use dedicated tools for weighing; minimize static and airborne particulates.
• First aid (overview; see SDS for details):
  • Inhalation: move to fresh air; seek medical attention if symptoms occur.
  • Skin/eye contact: rinse with water for ≥15 min; remove contaminated clothing; obtain medical advice.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical attention.
• Incompatibilities: unknown for this specific item; as a precaution avoid strong oxidizers/reductants and reactive acids/bases until structure is confirmed.
• Thermal/photostability: unknown; protect from light and moisture until stability data are available. Avoid repeated freeze–thaw of stock solutions.

Always consult the SDS for GI-568769 for definitive hazard and response information.

Solvent Selection

Item-specific solubility and polarity data are not provided in the listing; consult the CoA or determine empirically.

General guidance for small-molecule screening compounds:

• Primary stock solvent: DMSO is typically preferred due to broad solvating ability and compatibility with biochemical assays at ≤1–2% v/v.
• Alternatives when DMSO is unsuitable: DMF, NMP, ethanol, methanol, acetonitrile. Validate assay compatibility and cytotoxicity of the cosolvent.
• Aqueous compatibility: If the compound is ionizable, adjust pH to favor the soluble ionic form for working solutions. Use co-solvent strategies (e.g., 0.5–1% DMSO + surfactant like 0.01% Tween-80) to mitigate precipitation in buffers.
• Solubility screening workflow:
  • Start with DMSO at 10–50 mM; visually inspect and, if possible, confirm concentration by LC-UV or qNMR.
  • Prepare serial dilutions into assay media, monitoring for turbidity or adsorption losses (use low-bind plastics or glass).
• Compatibility notes:
  • Avoid prolonged contact with reactive plastics if the compound is highly lipophilic; prefer glass vials with PTFE-lined caps.
  • Filter sterilization (0.22 µm) can adsorb hydrophobic analytes; evaluate recovery.

Because structure-specific polarity and H-bonding characteristics are unknown here, select solvents empirically and document the final vehicle used in your methods.

Storage and Reconstitution

• Item-specific (from Product Data):
  • Storage Conditions: Store at −20 °C.
  • Shipped In: Ice chest + ice pads.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Best practices (general for small molecules):

• Upon receipt: Allow the sealed container to reach ambient temperature before opening to prevent moisture condensation. If supplied as a solid, store in a desiccator at −20 °C when not in use.
• Aliquoting: If frequent access is expected, divide into single-use aliquots under dry inert gas (optional) to minimize moisture/oxygen exposure and freeze–thaw cycles.
• Reconstitution:
  • Use anhydrous DMSO for initial dissolution unless the CoA suggests a preferred solvent. Typical stock concentrations are 10–50 mM.
  • Vortex thoroughly; brief sonication may assist dissolution. Verify complete dissolution visually and, if critical, analytically (LC-UV/qNMR).
  • For aqueous use, dilute the DMSO stock into buffer immediately before use; avoid long pre-incubations that may lead to precipitation or degradation.
• Stability: No lot-specific stability data are provided. As a precaution, protect solutions from light, keep tightly sealed, and store frozen (−20 °C). Discard stocks showing discoloration, precipitate/crystallization that does not redissolve, or assay drift suggestive of degradation.

All definitive storage duration, re-test dates, and solution stability should be taken from the lot-specific CoA or stability summary where available.

Structure and Identity

Short overview: GI-568769 (SKU G418434) is listed in our small-molecule/compound library category. Structure-defining identifiers are incomplete in the current product record and should be verified on the Certificate of Analysis (CoA) or SDS before experimental use.

• Item-specific (from Product Data):
  • CAS: 62001-32-5
  • CID: 728552
  • InChIKey: 277187 (as provided; format appears atypical—verify against CoA/SDS)
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Naming:
  • Product Name: GI-568769 (screening compound code)
  • Chemical name (IUPAC/common): Not specified for this item; refer to CoA/Spec Sheet.
• Structural features (general guidance):
  • 2D depiction and functional groups cannot be described without a valid SMILES/InChI or name. Please consult the CoA for definitive structural data.

General note (chemistry knowledge):

• For library/code-named screening compounds, structures may be disclosed under CDA/NDA or provided post-purchase on CoA. Confirm identity via independent methods where needed (e.g., 1H/13C NMR, HRMS, HPLC/UPLC purity, and, if relevant, chiral HPLC).

Synthetic Utility

Synthetic utility cannot be detailed without structural information. The current listing does not disclose functional groups or core scaffold for GI-568769.

General considerations if used as a synthetic reference or intermediate (non-item-specific):

• If the structure becomes available and contains common functional handles (e.g., aryl halide, boronate, carboxylic acid, amine), typical transformations include cross-coupling, amide coupling, N-alkylation/acylation, or late-stage diversification for SAR.
• Confirm chemotype stability: sensitive moieties (e.g., aldehydes, acid chlorides, anhydrides) require inert handling and may not be compatible with aqueous workups.
• If chirality is present, verify enantiomeric/diastereomeric composition by chiral HPLC or NMR with chiral shift reagents before use in stereospecific syntheses.

Item-specific reactivity, named-reaction suitability, or protecting-group strategies: Not specified for this item; refer to CoA/Spec Sheet.

Target Specificity

Target, epitope, clone, or species reactivity metadata do not apply to this product class. GI-568769 is a small-molecule screening compound, not an antibody or biologic.

• Item-specific target information: Not specified for this item; refer to CoA/Spec Sheet.
• No claims are made regarding specificity to any biological target.