(S)-2-(2-Bromobenzyl)pyrrolidine-2-carboxylic acid hydrochloride - ≥95% , CAS No.637020-88-3

CAS: 637020-88-3 Cat. No.: S1301304 Peso molecular: 320.61

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C[C@](NC1)(CC2=CC=CC=C2Br)C(=O)O.Cl
• IUPAC Name: (2S)-2-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: SRJYAWRDXGYYPA-YDALLXLXSA-N
• INCHI: 1S/C12H14BrNO2.ClH/c13-10-5-2-1-4-9(10)8-12(11(15)16)6-3-7-14-12;/h1-2,4-5,14H,3,6-8H2,(H,15,16);1H/t12-;/m0./s1
• Peso molecular: 320.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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 Bromobenzenes Aryl bromides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides
• 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 - Bromobenzene - Halobenzene - Aralkylamine - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrrolidine - Amino acid or derivatives - Amino acid - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Amine - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Hydrochloride - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 320.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 318.997 Da
• Monoisotopic Mass: 318.997 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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

XLogP3