3-(2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 796063
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 288.7041032
• Monoisotopic Mass: 288.04656885
• SMILES: c1(ccc2nc(n(c(=O)c2c1)c1c(cccc1)Cl)C)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)n(c(n2)C)c1ccccc1Cl
• InChI: InChI=1S/C15H10ClFN2O/c1-9-18-13-7-6-10(17)8-11(13)15(20)19(9)14-5-3-2-4-12(14)16/h2-8H,1H3
• InChIKey: TYDLGASFRRAUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-6-fluoro-2-methylquinazolin-4-one
• Synonyms: 4(3H)-Quinazolinone, 3-(2-chlorophenyl)-6-fluoro-2-methyl

Database IDs

• CAS Number: 49579-12-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4018216
• LogD (pH = 7.4): 3.4018216
• Log P: 3.4018216
• Molar Refractivity: 77.0854 cm^3
• Polarizability: 28.167906 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%