3-[(Aminocarbonyl)amino]-2-methylbenzoic acid , CAS No.1313855-79-6

CAS: 1313855-79-6 Cat. No.: A949460 Peso molecular: 194.190

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC=C1NC(=O)N)C(=O)O
• IUPAC Name: 3-(carbamoylamino)-2-methylbenzoic acid
• InChIKey: BQYSYDVZYNZQJX-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O3/c1-5-6(8(12)13)3-2-4-7(5)11-9(10)14/h2-4H,1H3,(H,12,13)(H3,10,11,14)
• Peso molecular: 194.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Benzoic acids Benzoyl derivatives Toluenes Ureas Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Toluene - Urea - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Propiedades químicas y físicas

• Peso molecular: 194.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.069 Da
• Monoisotopic Mass: 194.069 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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