(S)-2-(4-Chlorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride - ≥98% , CAS No.1217618-69-3

CAS: 1217618-69-3 Cat. No.: S1324931 Molecular Weight: 276.16

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@](NC1)(CC2=CC=C(C=C2)Cl)C(=O)O.Cl
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: GAZLJSPDJWUETJ-YDALLXLXSA-N
• INCHI: 1S/C12H14ClNO2.ClH/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12;/h2-5,14H,1,6-8H2,(H,15,16);1H/t12-;/m0./s1
• Molecular Weight: 276.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Amphetamines and derivatives D-alpha-amino acids L-alpha-amino acids Pyrrolidine carboxylic acids Aralkylamines Chlorobenzenes Aryl chlorides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - L-alpha-amino acid - D-alpha-amino acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aralkylamine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Pyrrolidine - Amino acid - Amino acid or derivatives - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 276.160 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.048 Da
• Monoisotopic Mass: 275.048 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• 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: 2

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