2-chloro-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250407
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: n1(c(nc2c(c1=O)cccc2)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1nc2ccccc2c(=O)n1c1ccccc1C
• InChI: InChI=1S/C15H11ClN2O/c1-10-6-2-5-9-13(10)18-14(19)11-7-3-4-8-12(11)17-15(18)16/h2-9H,1H3
• InChIKey: GNVGJCGMPCQWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892-15-9
• MDL Number: MFCD07345536
• PubChem SID: 164306317
• PubChem CID: 7131049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1752234
• LogD (pH = 7.4): 4.1752234
• Log P: 4.1752234
• Molar Refractivity: 77.8184 cm^3
• Polarizability: 28.36046 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%