KM91104 - 10mM in DMSO , CAS No.304481-60-5

CAS: 304481-60-5 Cat. No.: K580429 Fórmula: C₁₄H₁₂N₂O₄ Peso molecular: 272.26 Número EC: 803-590-5

GRADE & PURITY 10mM in DMSO

Synonyms

3,4-dihydroxy-N'-(2-hydroxybenzylidene)benzohydrazide|304481-60-5|KM91104|3,4-dihydroxy-N-[(2-hydroxyphenyl)methylideneamino]benzamide|KM 91104|SCHEMBL2318635|FT-0667083

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Application:
KM 91104 is a cell permeable inhibitor of V-ATPase. KM91104 specifically targets the interaction between V-ATPase subunit A3 and subunit B2.

Specifications

Sinónimos

3,4-dihydroxy-N'-(2-hydroxybenzylidene)benzohydrazide | 304481-60-5 | KM91104 | 3,4-dihydroxy-N-[(2-hydroxyphenyl)methylideneamino]benzamide | KM 91104 | SCHEMBL2318635 | FT-0667083

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Sonrisas canónicas

C1=CC=C(C(=C1)C=NNC(=O)C2=CC(=C(C=C2)O)O)O

IUPAC Name

3,4-dihydroxy-N-[(2-hydroxyphenyl)methylideneamino]benzamide

InChIKey

GWVYHPUGEQGQSF-UHFFFAOYSA-N

INCHI

1S/C14H12N2O4/c17-11-4-2-1-3-10(11)8-15-16-14(20)9-5-6-12(18)13(19)7-9/h1-8,17-19H,(H,16,20)

Isómeros SMILES

C1=CC=C(C(=C1)C=NNC(=O)C2=CC(=C(C=C2)O)O)O

WGK Alemania

3

Peso molecular

272.26

Reaxy-Rn

15786730

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15786730&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Catechol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 272.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 272.08 Da
• Monoisotopic Mass: 272.08 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Application Protocols

Item-specific facts (from Product Data)

• No validated applications, assay formats, or recommended dilutions are provided for KM91104.

General protocol guidance for small-molecule screening

• Stock solution: If permitted by the CoA, dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if necessary, sonicate briefly. Centrifuge to clarify. Record exact concentration.
• Plate handling: Work on ice/cold blocks to limit DMSO evaporation. Use low-bind tips/tubes. Backfill outer wells or use plate seals to minimize edge effects.
• Serial dilution: Use intermediate DMSO dilutions before buffer addition to prevent precipitation. Keep final DMSO constant across wells.
• Assay execution: Include vehicle controls, positive and negative controls, and, where relevant, detergent to suppress colloidal aggregation. Run in technical replicates.
• Data quality: Monitor Z′-factor, include control charts, and confirm hits by retesting with fresh stocks and orthogonal readouts.

Biological Roles

Item-specific facts (from Product Data)

• No biological target, pathway, or mode of action is provided for KM91104.

General notes (for screening compounds)

• As a member of a compound library, KM91104 has no assigned endogenous biological role. Its use is exploratory, to probe biological systems in vitro or ex vivo for activity in enzyme, receptor, ion channel, or cell-based assays.
• Any observed activity must be validated for specificity, potency, and reversibility, and assessed for liabilities such as cytotoxicity, redox activity, or aggregation.
• Follow-up studies typically include determining IC50/EC50 in orthogonal assays, establishing structure–activity relationships (SAR) if analogs are available, and confirming on-target effects via genetic or chemical controls.

Compliance reminder

• For research use only. Not for use in humans or animals. No clinical or diagnostic claims are made for this material.

Buffer Applications

Not typically applicable

• KM91104 is a screening library small molecule, not a buffering agent. It does not constitute or define a buffer system.

Practical guidance for assay buffers (general)

• When diluting DMSO stocks into assay buffers, use vehicle-matched controls to account for solvent effects.
• Include non-ionic detergents (e.g., 0.01–0.05% Tween-20) as appropriate to mitigate colloidal aggregation artifacts.
• Adjust ionic strength and pH of buffers independently of the compound; confirm that the compound remains in solution at working concentrations by visual inspection and, ideally, post-dilution LC–MS or nephelometry.

Green Alternatives

Applicability

• Green solvent or reagent substitution is not directly applicable to an unspecified screening compound where the substance itself (not a chosen solvent) is the test article.

General guidance (literature/practice)

• When preparing stocks or dilutions, prefer greener vehicles when scientifically acceptable:
  • Replace DMF with DMSO or ethanol where solubility permits.
  • Minimize DMSO concentration in biological assays (≤0.1–0.5% v/v) to reduce environmental load and biological confounding.
  • Use aqueous buffered systems with biodegradable solubilizers (e.g., certain cyclodextrins) when compatible.

Sustainability practices for screening campaigns

• Plate at high concentrations to reduce shipping mass/volume; share plates rather than re-plating.
• Employ sealed, low-evaporation plates to minimize solvent loss and waste.
• Consolidate cold-chain shipments; maintain accurate inventory to avoid unnecessary re-orders and wastage.

Pharmaceutical Uses

Not applicable to this listing

• No pharmacopeial status, excipient role, or manufacturing application is provided for KM91104. It is supplied strictly for research use as part of a small-molecule/compound library.

General note

• If formulation studies are performed for research purposes, document the vehicle composition (e.g., DMSO, PEG-400, ethanol, aqueous buffer) and assess stability and precipitation upon storage and dilution. These activities do not imply suitability for clinical use.

Physical Properties

Item-specific facts (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.

Literature/computed values (not item-specific)

• No reliable literature values (bp, mp, density, logP, pKa, refractive index, aqueous/organic solubility) can be given without the molecular structure. Any such values would be compound-specific and must be sourced from the CoA or primary databases.

Practical notes (general guidance for screening compounds)

• Stock preparation: In absence of item-specific data, many screening compounds are supplied as films or solids formulated for dissolution in anhydrous DMSO to 10–50 mM; confirm for this item on the CoA before use.
• Solubility screening workflow: If allowed by the CoA, begin with dry, oxygen-free DMSO, then evaluate dilution into assay buffers containing 0.1–1% DMSO. Consider co-solvents (e.g., ethanol, PEG-400) only if permitted and compatible with your assay.
• Hygroscopicity and polymorphism can affect handling and apparent solubility; verify with small test aliquots. All property-critical details must be confirmed against the item’s CoA/Spec Sheet.

Quality and Grades

Item-specific facts (from Product Data)

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

Guidance on quality interpretation (general)

• Compound library materials are typically supplied at high chemical purity suitable for screening/biological assays, often accompanied by identity confirmation (NMR, MS, HPLC/LC–MS) and, in some cases, purity by HPLC area % at a specified wavelength. Because no grade is stated here, consult the CoA for: analytical method used, purity threshold, residual solvent limits, and water content.
• If a stabilizer or salt form is used, it will be listed on the CoA; absence of such information here does not imply none is present.
• UV cutoff, trace metal content, and specific impurity limits: Not specified for this item; refer to CoA/Spec Sheet.

Best practices

• Verify batch-specific purity and identity before critical studies. Retain CoA and chromatograms in your data package.
• If you require additional qualifications (e.g., elemental analysis, chiral purity, endotoxin testing), request them at order placement.

Reaction and Applications

Applicability to this item

• KM91104 is listed as a member of a small-molecule/compound library intended for screening and discovery. It is not primarily supplied as a synthetic reagent.

General research applications (no target claimed)

• Use cases include high-throughput screening (HTS), fragment/lead identification, and chemical biology assays where test articles are evaluated for activity against biochemical or cellular readouts.
• Typical workflows: creation of DMSO stocks, plate replication, dose–response studies, physicochemical profiling (solubility, stability), and orthogonal assay confirmation to rule out assay interference.

Assay interference cautions (literature/guidance)

• Confirm lack of pan-assay interference (PAINS) behavior, aggregation, or redox cycling using appropriate counterscreens and detergent controls.
• Evaluate compound stability under assay conditions (light, pH, redox state). Perform post-assay LC–MS to verify parent integrity.

Named reactions/transformations

• Not applicable here; no synthetic application is specified for this library compound. If synthetic use is intended, consult the structural data and primary literature before planning transformations.

Reaction Conditions

Not applicable to this listing

• No synthetic reactions or conditions are specified for KM91104. As this product is intended for screening rather than synthesis, reaction guidance is not provided.

General note (for researchers repurposing the compound)

• If you intend to use KM91104 in a chemical reaction, consult the structural data and primary literature, select conditions based on confirmed functional groups, and perform small-scale trials with appropriate controls and analytical monitoring. Without structure, no temperature, catalyst, or yield guidance can be responsibly given.

Safety and Handling

Item-specific facts (from Product Data)

• Storage: Store at -80°C
• Shipping: Dry ice packs + Cold packs
• GHS classification / Signal word / H-Statements / Pictograms: Not specified for this item; refer to SDS.

General safety guidance (defer to SDS as authoritative)

• Personal protective equipment: Use lab coat, appropriate chemical-resistant gloves, and splash goggles. Work in a chemical fume hood to avoid inhalation of vapors, mists, or dusts.
• Avoid ingestion, inhalation, or skin/eye contact. Wash thoroughly after handling. Do not pipette by mouth.
• Incompatibilities: Unknown for this specific item; segregate from strong oxidizers, strong acids/bases, and reactive metals as a prudent default until SDS confirms compatibility.
• Spill/accident response: Contain and collect with inert absorbent (liquid) or dampen and scoop (solid), minimizing dust generation. Dispose as hazardous chemical waste per institutional policy.
• Fire safety: Without structure-specific data, assume combustibility typical of organic compounds. Use CO2, dry chemical, or foam; avoid high-pressure water streams unless appropriate.
• First aid (generic): If inhaled, move to fresh air; if on skin, wash with soap/water; if in eyes, rinse cautiously with water for several minutes; if ingested, seek medical attention. Always follow the SDS for item-specific instructions.
• For research use only; not for human or veterinary use.

Solvent Selection

Item-specific facts (from Product Data)

• No solvent recommendations are specified for this item.

General guidance for small-molecule library compounds (literature/practice)

• Primary stock solvent: Anhydrous DMSO is the default for many screening compounds due to broad solubilizing power and biocompatibility at ≤1% v/v in assays.
• Alternative solvents: If permitted by your assay and compound chemistry, consider DMF, ethanol, or aqueous buffers with co-solvent (DMSO or ethanol). For poorly soluble or lipophilic compounds, PEG-400 or cyclodextrin inclusion can aid solubilization; confirm compatibility.
• Solvent choice workflow:
  • Start with DMSO at 10–50 mM stock concentration where solubility allows.
  • Filter or centrifuge to remove undissolved material; avoid filters that adsorb hydrophobic compounds (test recovery).
  • Dilute into assay buffer to final DMSO ≤0.1–1% to mitigate vehicle effects.
• Avoid precipitation upon dilution by matching temperature and using stepwise pre-dilutions (e.g., DMSO → DMSO:buffer 1:3 → buffer).

Notes

• Without the structure, polarity class and dielectric behavior cannot be assigned for this specific item. Verify any solvent restrictions and maximum soluble concentrations on the item’s CoA.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage condition: Store at -80°C
• Shipped in: Dry ice packs + Cold packs
• Appearance and form: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for library compounds (guidance)

• Upon receipt: Inspect packaging integrity and temperature loggers. Return immediately to -80°C storage.
• Aliquoting: To minimize freeze–thaw cycles, prepare single-use aliquots (solid or DMSO stock) under dry, inert conditions if appropriate. Label with concentration, date, and lot.
• Reconstitution: If the CoA permits DMSO dissolution, warm to room temperature before opening to prevent condensation. Use anhydrous DMSO; purge headspace with inert gas. Mix thoroughly and confirm clarity; if undissolved material remains, consider gentle warming (≤37°C) or brief sonication. Do not heat above temperatures that risk degradation.
• Stability: Without item-specific data, assume limited stability of DMSO stocks at room temperature. Store working stocks at -20 to -80°C, protected from light and moisture. Avoid repeated freeze–thaw; discard aliquots showing precipitation, discoloration, or activity drift.
• Documentation: Retain CoA/Spec Sheet and any stability notes. For long-term projects, perform periodic LC–MS checks to confirm integrity.
• For research use only.

Structure and Identity

Item-specific facts (from Product Data)

• Product name: KM91104 (SKU: K580429)
• CAS: 304481-60-5
• PubChem CID: 832872
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Value “113674” provided is not in standard InChIKey format.)
• 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.

General structural notes (literature/generic guidance)

• Without a provided structure, specific functional groups, ring systems, or stereochemistry cannot be described for this item.
• As listed under “small molecules and compound library,” KM91104 is intended for screening and discovery workflows; such compounds are often drug-like, low-MW organics, but the exact features for this entry are not provided here.

2D structure description (general guidance)

• Not available for this item due to missing SMILES/InChI. Please consult the Certificate of Analysis (CoA), Spec Sheet, or SDS for the definitive structure and identifiers.

Synthetic Utility

Applicability

• KM91104 is not offered here as a synthetic building block or reagent, and no structure is provided to rationalize synthetic transformations.

General guidance (if synthetic derivatization is contemplated for research)

• Obtain the full structural information (SMILES/InChI) and confirm functional groups by spectroscopic analysis (NMR, IR, MS). Evaluate handles for diversification (e.g., aryl halides for cross-coupling, carbonyls for reductive amination, amines for acylation/alkylation) only once confirmed.
• Establish a robust analytical suite (LC–MS, HPLC purity, HRMS) before and after any modification to ensure integrity of the parent and derivatives.
• Maintain an audit trail linking each derivative to the original library member, including batch numbers and analytical data.

Target Specificity

Item-specific facts (from Product Data)

• No biological target, selectivity profile, or mechanism is provided for KM91104.

Guidance for users (general)

• Determine target engagement using orthogonal assays (biochemical vs. biophysical vs. cellular). Apply counter-screens against common off-targets when feasible.
• Confirm specificity via competition assays, inactive analogs, or genetic knockdown/knockout controls.
• Profile for assay interference and aggregation to rule out nonspecific activity.