(S)-(+)-Pyrrolidine-3-carboxylic acid - ≥98% , CAS No.72580-53-1

CAS: 72580-53-1 Cat. No.: S137345 Molecular Weight: 115.13 Beilstein Registry Number: 3537293 PubChem CID: 1501969

GRADE & PURITY ≥98%

Synonyms

DS-15315 | 3-Pyrrolidinecarboxylic acid, (3S)- | A9437 | MFCD06738463 | (S)-(+)-Pyrrolidine-3-carboxylicAcid | (S)-beta-Proline | AM20100693 | JAEIBKXSIXOLOL-BYPYZUCNSA-N | A9436 | EN300-144939 | SCHEMBL825603 | (S)-c-3-carboxylic acid | AKOS008901143 | (

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application:

It is an agrochemical and pharmacetical intermediate.

Specifications

Synonyms

DS-15315 | 3-Pyrrolidinecarboxylic acid, (3S)- | A9437 | MFCD06738463 | (S)-(+)-Pyrrolidine-3-carboxylicAcid | (S)-beta-Proline | AM20100693 | JAEIBKXSIXOLOL-BYPYZUCNSA-N | A9436 | EN300-144939 | SCHEMBL825603 | (S)-c-3-carboxylic acid | AKOS008901143 | (

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760532
• Canonical Smiles: C1CNCC1C(=O)O
• IUPAC Name: (3S)-pyrrolidine-3-carboxylic acid
• InChIKey: JAEIBKXSIXOLOL-BYPYZUCNSA-N
• INCHI: 1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
• Isomeric SMILES: C1CNC[C@H]1C(=O)O
• WGK Germany: 3
• PubChem CID: 1501969
• Molecular Weight: 115.13
• Beilstein: 3537293

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: 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: Pyrrolidine carboxylic acid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Specific Rotation[α]: [α]/D 20.0±2.0°, c = 2 in H2O
• Melt Point(°C): 185-191℃
• Molecular Weight: 115.130 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 115.063 Da
• Monoisotopic Mass: 115.063 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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