CID 36691121 - ≥98% , CAS No.36691121

CAS: 36691121 Cat. No.: C942946 Formula: C₆H₁₁NO₂ Molecular Weight: 129.160

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[C@H]1CC[C@@H](N1)C(=O)O
• IUPAC Name: (2R,5S)-5-methylpyrrolidine-2-carboxylic acid
• InChIKey: YNSYWEFVEIFJPZ-CRCLSJGQSA-N
• INCHI: 1S/C6H11NO2/c1-4-2-3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m0/s1
• Molecular Weight: 129.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: D-alpha-amino acids Pyrrolidine carboxylic acids Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Proline or derivatives - D-alpha-amino acid - Alpha-amino acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Chemical and Physical Properties

• Molecular Weight: 129.160 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 129.079 Da
• Monoisotopic Mass: 129.079 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Item-specific facts from Product Data:

• Manufacturer Applications: Not specified for this item; refer to CoA/Spec Sheet.

Guidance:

• In absence of validated applications, perform pilot studies to establish suitability for your technique (analytical, synthetic, or biological) after confirming identity and purity.
• Document procedures, concentrations, and observation outcomes for reproducibility and internal QA.

Biological Roles

Applicability note:

• Category indicates “Life Science,” but no structural/biochemical information is provided. Therefore, biological roles, pathways, or targets cannot be assigned for this item.

General guidance (not item-specific):

• Prior to any biological work, confirm identity and assess purity (including endotoxin/bioburden if cell-based assays are planned).
• Establish DMSO stock concentration and maximum tolerated vehicle percentage for the specific cell line or enzyme system.
• Conduct stability assessments in assay buffer (pH/time/light), including adsorption losses on plastics if working at low µM–nM concentrations.

For definitive biological context, consult the literature for the verified chemical identity corresponding to the confirmed PubChem CID.

Buffer Applications

Not typically applicable:

• Buffer recipes and buffering capacity require knowledge of pKa and ionization states, which are not provided for this item.

General note (not item-specific):

• If the compound is to be used in buffered systems (e.g., bioassays), choose standard buffers (phosphate, HEPES, Tris) according to the assay pH and confirm the compound’s stability and solubility in those buffers experimentally.

Green Alternatives

Applicability note:

• Without a confirmed identity and use case, greener alternatives cannot be proposed for this specific item.

General guidance (not item-specific):

• If the intended use involves organic solvents, consider replacing chlorinated solvents with greener options (e.g., EtOAc, 2-MeTHF, CPME, propylene carbonate) where compatible.
• For extractions, evaluate aqueous biphasic systems or bio-derived solvents when feasible.
• For catalysis, explore solventless or flow processes to reduce solvent volumes.

Select alternatives should be validated for performance, safety, and regulatory fit for your application.

Pharmaceutical Uses

Applicability note:

• Without a defined identity, no excipient role, compendial status, or manufacturing use can be assigned for this item.

General guidance (not item-specific; no therapeutic claims):

• If materials are intended for preclinical formulation research, confirm compliance with applicable quality attributes (residual solvents, metals, microbiological quality) and assess polymorphism/solid-state form when relevant.
• Establish compatibility with common formulation vehicles (aqueous, cosolvent systems, lipids) and determine chemical/physical stability under ICH-relevant conditions.

This product is for research use only, as stated.

Physical Properties

Item-specific facts from Product Data:

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Physical constants (BP, MP, density, refractive index, solubility, logP, pKa): Not specified for this item; refer to CoA/Spec Sheet.

Consequences of missing data:

• Without state and solubility information, handling and method development choices (solution prep, chromatography, storage container selection) cannot be optimized a priori.

General considerations (literature/practice; not item-specific):

• If the compound is an organic small molecule, preliminary solubility screening can be performed in water, MeOH, EtOH, ACN, DMSO, DMF, EtOAc, toluene, and hexanes at room temperature; record qualitative outcomes.
• For unknown volatility, assess by TGA or simple evaporation test under nitrogen at ambient conditions to gauge handling losses.
• Determine moisture sensitivity by Karl Fischer on equilibrated material and by observing hygroscopicity over 24–48 h at ambient RH.
• If UV detection will be used, acquire a UV-Vis spectrum to establish absorption profile and suitable analytical wavelengths.
• Thermal behavior: DSC/TGA to establish glass transition/melting and initial decomposition onset for safe method development.

Quality & Grades

Item-specific facts from Product Data:

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

Interpretation and guidance:

• In absence of a declared grade (e.g., AR, HPLC, LC-MS, BioUltra), assumptions about trace impurity limits, residual solvents, water content, and UV background cannot be made.
• For analytical or bioassay use, request or review chromatographic purity (HPLC/GC), water (KF), residual solvents (GC), and elemental impurities as relevant to your application.
• If stabilizers (e.g., BHT, hydroquinone, acid) are present, they may interfere with sensitive reactions or assays; confirm whether the lot contains any additives.

Typical grade implications (general; not item-specific):

• HPLC/LC-MS grade: very low UV absorbance/metal content; suitable for trace analysis.
• Reagent/ACS grade: suitable for general synthesis; not guaranteed for LC detection.
• Bio-/cell culture grade: tested for endotoxin/bioburden; required for some biological workflows.

Recommendation:

• Define your critical quality attributes (CQA) based on end-use, and confirm against the CoA for the exact lot supplied.

Reaction & Applications

Applicability note:

• No manufacturer application notes or structural information are provided for this item, so specific reaction/applications cannot be described.

General guidance for unknown small molecules (not item-specific):

• If used as a building block or intermediate, verify functional group integrity by NMR before use in multistep syntheses.
• Conduct small-scale trial reactions to establish compatibility with moisture, air, bases/acids, and common catalysts.
• For analytical applications (if relevant), establish calibration ranges, response factors, and stability-indicating methods.

Please consult the CoA, SDS, and primary literature after confirming the compound’s identity.

Reaction Conditions

Applicability note:

• Typical conditions, catalysts, and yields are structure-dependent and cannot be provided for this item.

General guidance (not item-specific):

• Establish a small design-of-experiments (DoE) matrix varying solvent, base/acid, temperature, and catalyst (if any) to quickly map reactivity.
• Monitor reactions by LC-MS/GC-MS to identify byproducts and optimize selectivity.
• Confirm workup/quench procedures compatible with the functional groups present once identified.

Safety & Handling

Item-specific facts from Product Data:

• GHS classification, signal word, H-statements, pictograms: Not specified for this item; refer to SDS.
• Storage conditions: Room temperature (per Product Data).

Safety guidance (general; defer to SDS as authoritative):

• Until hazards are known, handle as a potentially harmful laboratory chemical.
• PPE: wear lab coat, safety glasses or face shield, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation exposure.
• Incompatibilities cannot be defined without functional group knowledge; segregate from strong oxidizers/reductants, acids/bases, and sources of ignition as a prudent default.
• First aid (overview):
  • Inhalation: move to fresh air; seek medical attention if symptoms occur.
  • Skin/eye contact: rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical advice.
• Spill response: contain with inert absorbent, avoid dust/vapor generation, collect for disposal as hazardous waste.
• Fire-fighting: use CO2, dry chemical, or foam as appropriate; fight from a safe distance; thermal decomposition products unknown.

Always consult the product’s SDS and institutional EHS policies prior to use.

Solvent Selection

Applicability note:

• Solvent guidance depends on the compound’s polarity, ionizability, and functional groups, which are not provided for this item.

Practical approach (general; not item-specific):

• Perform a small-scale solubility screen at room temperature (∼5–10 mg in 1 mL): water, PBS (if biologically relevant), MeOH, EtOH, isopropanol, ACN, acetone, DMSO, DMF, EtOAc, THF/2-MeTHF, toluene, hexanes.
• If ionic/ionizable, assess pH-dependent solubility (buffers at pH 2, 7, 10). For acids/bases, salt formation may expand aqueous solubility.
• For stock solutions in bioassays, DMSO is often preferred; filter-sterilize (0.22 µm) if sterility is required and the compound is stable.
• Analytical method development: choose solvent based on UV cutoff and miscibility with mobile phases; start with MeOH or ACN for RP-HPLC compatibility.

Note: Do not assume miscibility or stability; confirm experimentally and document outcomes for your internal method files.

Storage & Reconstitution

Item-specific facts from Product Data:

• Storage conditions: Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance/physical state: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution solvent and protocol: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not item-specific):

• If solid: store tightly closed in a desiccator under ambient conditions unless hygroscopic/air-sensitive (verify upon receipt). For solution preparation, use an appropriate solvent (e.g., DMSO, MeOH, ACN, buffer) based on solubility tests; filter if particulate.
• If liquid: minimize headspace and repeated freeze–thaw; aliquot if cold storage is later required.
• Protect from light until photostability is known; use amber containers if chromophores are suspected.
• Label working solutions with concentration, solvent, date, and storage conditions.

Research Use Note: For research use only.

Structure & Identity

Item-specific facts from Product Data:

• SKU: C942946
• Product name: CID 36691121
• CAS: 36691121
• PubChem CID: 36691121
• InChIKey: 442131 (as provided; note that this does not match typical InChIKey formatting)
• 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.

Interpretive notes:

• Without a valid structure (SMILES/InChI) or formula, structural features (functional groups, ring systems, stereochemistry) cannot be confirmed for this listing.
• “CID 36691121” suggests a PubChem entry; please verify identity against the current PubChem record before experimental use.

General guidance for identity confirmation (literature/practice):

• Obtain and review the Certificate of Analysis (CoA) and Safety Data Sheet (SDS) for definitive identifiers (IUPAC name, formula, MW, NMR/IR).
• Cross-check: CAS ↔ PubChem CID ↔ InChIKey consistency. Any mismatch should be resolved prior to use.
• If material is received, perform orthogonal ID tests appropriate for small molecules: 1H/13C NMR, HRMS, IR, melting point/DSC (if solid), HPLC/GC purity with MS confirmation.

Synthetic Utility

Applicability note:

• Synthetic roles (e.g., electrophile/nucleophile, protecting group behavior, coupling partner) cannot be described without structure.

General guidance (not item-specific):

• After confirming identity, map functional groups to common transformations (acylations/alkylations, cross-couplings, reductions/oxidations, cyclizations).
• Assess orthogonality with other functional groups and potential need for protecting groups.
• Evaluate scalability and safety (calorimetry, gas evolution) prior to scale-up.

Target Specificity

Not applicable:

• No antibody/biologic information (antigen, clone, isotype, species reactivity) is provided, and the product appears to be a small-molecule listing by name. Target specificity cannot be assigned.

Item-specific status:

• Target/epitope data: Not specified for this item; refer to CoA/Spec Sheet.

Frequently Asked Questions

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 36691121, the molecular formula is C6H11NO2, and the molecular weight is 129.160 g/mol. InChIKey YNSYWEFVEIFJPZ-CRCLSJGQSA-N.