1P-365S , CAS No.60420-44-2

CAS: 60420-44-2 Cat. No.: P1276593 Formula: C₁₄H₁₀ClN₃O Peso molecolare: 271.71 PubChem CID: 135522510

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1=CC=C2C(=C1)C(=O)NC(=N2)NC3=CC=C(C=C3)Cl
• IUPAC Name: 2-(4-chloroanilino)-3H-quinazolin-4-one
• InChIKey: YRNCZDGSYUHDRF-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN3O/c15-9-5-7-10(8-6-9)16-14-17-12-4-2-1-3-11(12)13(19)18-14/h1-8H,(H2,16,17,18,19)
• Isomeri SMILES: C1=CC=C2C(=C1)C(=O)NC(=N2)NC3=CC=C(C=C3)Cl
• PubChem CID: 135522510
• Peso molecolare: 271.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Aniline and substituted anilines Pyrimidones Chlorobenzenes Aminopyrimidines and derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Azacycle - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 271.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 271.051 Da
• Monoisotopic Mass: 271.051 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 377.000
• 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