2-(trichloromethyl)quinazolin-4-ol

• ChemBase ID: 80939
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: n1c(nc2c(c1O)cccc2)C(Cl)(Cl)Cl
• Canonical SMILES: Oc1nc(nc2c1cccc2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
• InChIKey: BFLBZZSGIIUGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trichloromethyl)quinazolin-4-ol
• IUPAC Traditional name: 2-(trichloromethyl)quinazolin-4-ol
• Synonyms: 2-(trichloromethyl)quinazolin-4-ol

Database IDs

• MDL Number: MFCD00119178
• PubChem SID: 162068058
• PubChem CID: 79679

CALCULATED PROPERTIES

• Acid pKa: 12.634627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9980142
• LogD (pH = 7.4): 3.998012
• Log P: 3.9980145
• Molar Refractivity: 61.2339 cm^3
• Polarizability: 24.08163 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true