2-(chloromethyl)quinazolin-4-ol

• ChemBase ID: 89392
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(c2c(nc1CCl)cccc2)O
• Canonical SMILES: ClCc1nc2ccccc2c(n1)O
• InChI: InChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)
• InChIKey: KSLWZHWJFFDMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)quinazolin-4-ol
• IUPAC Traditional name: 2-(chloromethyl)quinazolin-4-ol
• Synonyms: 2-(Chloromethyl)quinazlin-4-ol; 2-(Chloromethyl)-4-hydroxyquinazoline

Database IDs

• CAS Number: 3817-05-8
• MDL Number: MFCD00665825
• PubChem SID: 162076272
• PubChem CID: 818836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.86681
• LogD (pH = 7.4): 2.866809
• Log P: 2.8668108
• Molar Refractivity: 50.4725 cm^3
• Polarizability: 20.314438 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.75207

PROPERTIES

Safety Information

• Storage Warning: Irritant