4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride - ≥97% , CAS No.1381927-91-8

CAS: 1381927-91-8 Cat. No.: B628777 PubChem CID: 66519239

GRADE & PURITY ≥97%

Synonyms

(S)-4-(Pyrrolidin-2-yl)benzoic acid hydrochloride | 1381927-91-8 | AKOS015934467 | F76725 | 4-[(2S)-PYRROLIDIN-2-YL]BENZOIC ACID HYDROCHLORIDE

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(S)-4-(Pyrrolidin-2-yl)benzoic acid hydrochloride | 1381927-91-8 | AKOS015934467 | F76725 | 4-[(2S)-PYRROLIDIN-2-YL]BENZOIC ACID HYDROCHLORIDE

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(NC1)C2=CC=C(C=C2)C(=O)O.Cl
• IUPAC Name: 4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
• InChIKey: CZPDODVKXJRKDO-PPHPATTJSA-N
• INCHI: 1S/C11H13NO2.ClH/c13-11(14)9-5-3-8(4-6-9)10-2-1-7-12-10;/h3-6,10,12H,1-2,7H2,(H,13,14);1H/t10-;/m0./s1
• Isomeric SMILES: C1C[C@H](NC1)C2=CC=C(C=C2)C(=O)O.Cl
• PubChem CID: 66519239

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzoic acids Benzoyl derivatives Aralkylamines Pyrroles Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrrole - Amino acid - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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