(2S，3S)-4-((4-Chlorophenyl)amino)-2，3-dihydroxy-4-oxobutanoic acid - ≥95% , CAS No.46834-56-4

CAS: 46834-56-4 Cat. No.: A727882 Molecular Weight: 259.65 EC Number: 674-008-3 PubChem CID: 14270103

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)C(C(C(=O)O)O)O)Cl
• IUPAC Name: (2S,3S)-4-(4-chloroanilino)-2,3-dihydroxy-4-oxobutanoic acid
• InChIKey: JLBJYGCSAOHRPK-YUMQZZPRSA-N
• INCHI: 1S/C10H10ClNO5/c11-5-1-3-6(4-2-5)12-9(15)7(13)8(14)10(16)17/h1-4,7-8,13-14H,(H,12,15)(H,16,17)/t7-,8-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)[C@H]([C@@H](C(=O)O)O)O)Cl
• PubChem CID: 14270103
• Molecular Weight: 259.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Sugar acids and derivatives Chlorobenzenes Beta hydroxy acids and derivatives Alpha hydroxy acids and derivatives Monosaccharides Aryl chlorides Fatty amides Secondary carboxylic acid amides Secondary alcohols 1,2-diols Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Halobenzene - Chlorobenzene - Beta-hydroxy acid - Sugar acid - Fatty amide - Monosaccharide - Hydroxy acid - Fatty acyl - Alpha-hydroxy acid - Aryl halide - Aryl chloride - 1,2-diol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

• Melt Point(°C): 193-195°(
• Molecular Weight: 259.640 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 259.025 Da
• Monoisotopic Mass: 259.025 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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