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

• ChemBase ID: 798353
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C(O)c1n(c2c(n1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc(n2C)CO
• InChI: InChI=1S/C10H12N2O2/c1-12-9-4-3-7(14-2)5-8(9)11-10(12)6-13/h3-5,13H,6H2,1-2H3
• InChIKey: KWQYYNACBOPARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68426-83-5

CALCULATED PROPERTIES

• Acid pKa: 13.987163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49383017
• LogD (pH = 7.4): 0.62926465
• Log P: 0.6313255
• Molar Refractivity: 52.4713 cm^3
• Polarizability: 21.375515 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%