2-((3-Bromophenyl)formamido)-3-hydroxypropanoic acid - ≥95% , CAS No.1396999-37-3

CAS: 1396999-37-3 Cat. No.: B935373 Molecular Weight: 288.090 EC Number: 894-118-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)C(=O)NC(CO)C(=O)O
• IUPAC Name: 2-[(3-bromobenzoyl)amino]-3-hydroxypropanoic acid
• InChIKey: GZDCHOSSDQRVNM-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO4/c11-7-3-1-2-6(4-7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)
• Molecular Weight: 288.090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Serine and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Beta hydroxy acids and derivatives Bromobenzenes Aryl bromides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Primary alcohols Organic oxides Organobromides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Serine or derivatives - Alpha-amino acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Beta-hydroxy acid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Hydroxy acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Alcohol - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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: 288.090 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 286.979 Da
• Monoisotopic Mass: 286.979 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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: 1