2-chloro-3-phenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250308
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: n1(c(nc2c(c1=O)cccc2)Cl)c1ccccc1
• Canonical SMILES: Clc1nc2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C14H9ClN2O/c15-14-16-12-9-5-4-8-11(12)13(18)17(14)10-6-2-1-3-7-10/h1-9H
• InChIKey: OUWWNOYKNCBEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-chloro-3-phenylquinazolin-4-one
• Synonyms: 2-chloro-3-phenylquinazolin-4(3H)-one

Database IDs

• CAS Number: 727-62-8
• MDL Number: MFCD02176461
• PubChem SID: 164306218
• PubChem CID: 7130894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6618018
• LogD (pH = 7.4): 3.6618018
• Log P: 3.6618018
• Molar Refractivity: 72.7772 cm^3
• Polarizability: 26.596832 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%