2-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride - ≥95% , CAS No.1396962-69-8

CAS: 1396962-69-8 Cat. No.: C967693 Molecular Weight: 250.120 EC Number: 173-570-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NCC1=CC=CC=C1Cl.Cl
• IUPAC Name: 2-[(2-chlorophenyl)methylamino]propanoic acid;hydrochloride
• InChIKey: WCFYWXLAYRHLIE-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2.ClH/c1-7(10(13)14)12-6-8-4-2-3-5-9(8)11;/h2-5,7,12H,6H2,1H3,(H,13,14);1H
• Molecular Weight: 250.120

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 Alanine 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: Alanine and derivatives
• Alternative Parents: Alpha amino acids Phenylmethylamines Benzylamines Chlorobenzenes Aralkylamines Aryl chlorides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - Benzylamine - Phenylmethylamine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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: 250.120 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 249.032 Da
• Monoisotopic Mass: 249.032 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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