2-methoxy-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase ID: 802483
• Molecular Formular: C10H9F3N2O2
• Molecular Mass: 246.1858696
• Monoisotopic Mass: 246.0616122
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C(F)(F)F)OC
• Canonical SMILES: COc1nc2CC(=O)CCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2O2/c1-17-9-14-7-4-5(16)2-3-6(7)8(15-9)10(11,12)13/h2-4H2,1H3
• InChIKey: DEXXSONCPPBOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 2-METHOXY-4-(TRIFLUOROMETHYL)-5,8-DIHYDROQUINAZOLIN-7(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.397068
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4934354
• LogD (pH = 7.4): 2.4934316
• Log P: 2.4934359
• Molar Refractivity: 52.4848 cm^3
• Polarizability: 19.17851 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%