3-(4-fluorophenyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234024
• Molecular Formular: C15H11FN2O
• Molecular Mass: 254.2590432
• Monoisotopic Mass: 254.0855412
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11FN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3
• InChIKey: RONAQXGMJDYSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-methylquinazolin-4-one
• Synonyms: 3-(4-fluorophenyl)-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 1897-80-9
• MDL Number: MFCD01686031
• PubChem SID: 164289934
• PubChem CID: 63367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.797777
• LogD (pH = 7.4): 2.797777
• Log P: 2.797777
• Molar Refractivity: 72.2806 cm^3
• Polarizability: 26.249117 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%