2-(chloromethyl)-6-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 122500
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: c1(=O)c2c(nc([nH]1)CCl)ccc(c2)F
• Canonical SMILES: ClCc1nc2ccc(cc2c(=O)[nH]1)F
• InChI: InChI=1S/C9H6ClFN2O/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
• InChIKey: TWJRYCIXGXFWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one
• Synonyms: 2-(chloromethyl)-6-fluoroquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162216853
• PubChem CID: 16394968

CALCULATED PROPERTIES

• Acid pKa: 9.570748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4530255
• LogD (pH = 7.4): 1.4509621
• Log P: 1.4534862
• Molar Refractivity: 52.3595 cm^3
• Polarizability: 18.466671 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true