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

• ChemBase ID: 25084
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c([nH]c2c1ccc(c2)C)CO
• Canonical SMILES: OCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C9H10N2O/c1-6-2-3-7-8(4-6)11-9(5-12)10-7/h2-4,12H,5H2,1H3,(H,10,11)
• InChIKey: GUVUEQHXSSOYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-1,3-benzodiazol-2-yl)methanol; (6-methyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-methyl-1H-1,3-benzodiazol-2-yl)methanol; (5-methyl-3H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-Methyl-1H-benzoimidazol-2-yl)-methanol; (5-methyl-1H-1,3-benzodiazol-2-yl)methanol; (5-methyl-1H-benzimidazol-2-yl)methanol; (6-Methyl-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 20034-02-0
• MDL Number: MFCD01874328; MFCD01995823
• PubChem SID: 160988391
• PubChem CID: 679482

CALCULATED PROPERTIES

• Acid pKa: 11.405609
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.96639985
• LogD (pH = 7.4): 1.0770751
• Log P: 1.078742
• Molar Refractivity: 46.1526 cm^3
• Polarizability: 18.876963 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.135
• Hydrophobicity(logP): 1.026

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%