(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 285713
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CO
• Canonical SMILES: OCc1nc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-12-8-3-2-6(10)4-7(8)11-9(12)5-13/h2-4,13H,5H2,1H3
• InChIKey: OPZPYJVOAILPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-chloro-1-methyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methanol

Database IDs

• MDL Number: MFCD02717142
• PubChem SID: 180671244
• PubChem CID: 4066944

CALCULATED PROPERTIES

• Acid pKa: 13.9778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3597732
• LogD (pH = 7.4): 1.392605
• Log P: 1.3930414
• Molar Refractivity: 50.8129 cm^3
• Polarizability: 20.727413 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%