(R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid sulfuric acid (1:1) - ≥95% , CAS No.19185-26-3

CAS: 19185-26-3 Cat. No.: R1289372 Molecular Weight: 306.3 PubChem CID: 70700673

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N.OS(=O)(=O)O
• IUPAC Name: (2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid;sulfuric acid
• InChIKey: KAXRWMOLNJZCEW-DDWIOCJRSA-N
• INCHI: 1S/C10H12N2O3.H2O4S/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;1-5(2,3)4/h1-4,8H,5,11-12H2,(H,14,15);(H2,1,2,3,4)/t8-;/m1./s1
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)N.OS(=O)(=O)O
• PubChem CID: 70700673
• Molecular Weight: 306.3

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 D-alpha-amino acids Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Organic sulfuric acids Beta-amino ketones Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Alpha-amino acid - Alpha-amino acid or derivatives - D-alpha-amino acid - Benzoyl - Aniline or substituted anilines - Aryl alkyl ketone - Gamma-keto acid - Sulfuric acid - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Keto acid - Vinylogous amide - Organic sulfuric acid or derivatives - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Primary aliphatic amine - 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: 306.290 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 306.052 Da
• Monoisotopic Mass: 306.052 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 336.000
• 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: 2

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