2-(chloromethyl)-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232615
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: c1(=O)c2c(nc([nH]1)CCl)cc(C(F)(F)F)cc2
• Canonical SMILES: ClCc1nc2cc(ccc2c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-4-8-15-7-3-5(10(12,13)14)1-2-6(7)9(17)16-8/h1-3H,4H2,(H,15,16,17)
• InChIKey: IFSZOKPUYPFKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
• Synonyms: 2-(chloromethyl)-7-(trifluoromethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04623514
• PubChem SID: 164288525
• PubChem CID: 2398075

CALCULATED PROPERTIES

• Acid pKa: 9.63938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1885471
• LogD (pH = 7.4): 2.1864295
• Log P: 2.1886327
• Molar Refractivity: 58.1168 cm^3
• Polarizability: 20.069122 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%