(S)-2-Amino-3-(2-bromophenyl)-2-methylpropanoic acid - ≥95% , CAS No.1212180-27-2

CAS: 1212180-27-2 Cat. No.: S1338454 PubChem CID: 42614214

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CC1=CC=CC=C1Br)(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
• InChIKey: CEQZLKYRAINNIW-JTQLQIEISA-N
• INCHI: 1S/C10H12BrNO2/c1-10(12,9(13)14)6-7-4-2-3-5-8(7)11/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1
• Isomeric SMILES: C[C@](CC1=CC=CC=C1Br)(C(=O)O)N
• PubChem CID: 42614214

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: D-alpha-amino acids Amphetamines and derivatives Phenylpropanes Bromobenzenes Aralkylamines Aryl bromides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - D-alpha-amino acid - Phenylpropane - Aralkylamine - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organobromide - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic 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: 258.110 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 257.005 Da
• Monoisotopic Mass: 257.005 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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