4-Chlorokynurenine - ≥95% , CAS No.75802-84-5

CAS: 75802-84-5 Cat. No.: C1049877 Molecular Weight: 242.66 PubChem CID: 173480

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: -1.6

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Cl)N)C(=O)CC(C(=O)O)N
• IUPAC Name: 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid
• InChIKey: HQLHZNDJQSRKDT-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)
• Isomeric SMILES: C1=CC(=C(C=C1Cl)N)C(=O)CC(C(=O)O)N
• Alternate CAS: 75802-84-5
• PubChem CID: 173480
• MeSH Entry Terms: 3-(4-chloroanthraniloyl)-DL-alanine;4-chloro-DL-kynurenine;4-chlorokynurenine
• Molecular Weight: 242.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Alpha amino acids Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Chlorobenzenes Aryl chlorides Beta-amino ketones Vinylogous amides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organochlorides Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Keto acid - Vinylogous amide - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 242.660 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 242.046 Da
• Monoisotopic Mass: 242.046 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• 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