6-fluoro-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 286964
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: O=c1[nH]c(C)nc2c1cc(F)cc2
• Canonical SMILES: Fc1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C9H7FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
• InChIKey: PLUNYJURDZUDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 194473-04-6
• MDL Number: MFCD09910161
• PubChem SID: 180672495
• PubChem CID: 46738212

CALCULATED PROPERTIES

• Acid pKa: 9.898332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9089228
• LogD (pH = 7.4): 0.9153248
• Log P: 0.91614246
• Molar Refractivity: 47.6063 cm^3
• Polarizability: 16.552353 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%