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

• ChemBase ID: 251353
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 288.7041032
• Monoisotopic Mass: 288.04656885
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)c1ccc(cc1)F
• Canonical SMILES: ClCc1nc2ccccc2c(=O)n1c1ccc(cc1)F
• InChI: InChI=1S/C15H10ClFN2O/c16-9-14-18-13-4-2-1-3-12(13)15(20)19(14)11-7-5-10(17)6-8-11/h1-8H,9H2
• InChIKey: HFDRJEOQPOFSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687258
• PubChem SID: 164307263
• PubChem CID: 7131724

CALCULATED PROPERTIES

• Acid pKa: 18.052296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3351207
• LogD (pH = 7.4): 3.3351207
• Log P: 3.3351207
• Molar Refractivity: 77.0338 cm^3
• Polarizability: 28.108496 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%