4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid , CAS No.4005-05-4

CAS: 4005-05-4 Cat. No.: M1065233 Peso molecular: 280.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
• InChIKey: KZZXWFMSTZOYOO-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O3/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
• Peso molecular: 280.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Benzoic acids Benzoyl derivatives Pyrimidones Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 280.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.085 Da
• Monoisotopic Mass: 280.085 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 466.000
• 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