6-methyl-1H-1,3-benzodiazol-5-ol

• ChemBase ID: 77780
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c[nH]c2c1cc(c(c2)C)O
• Canonical SMILES: Oc1cc2nc[nH]c2cc1C
• InChI: InChI=1S/C8H8N2O/c1-5-2-6-7(3-8(5)11)10-4-9-6/h2-4,11H,1H3,(H,9,10)
• InChIKey: OGWAVYOQIIYPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-1,3-benzodiazol-5-ol
• IUPAC Traditional name: 6-methyl-1H-1,3-benzodiazol-5-ol
• Synonyms: 6-Methyl-1H-benzoimidazol-5-ol; 5-Hydroxy-6-methyl-1H-benzimidazole

Database IDs

• CAS Number: 150956-59-5
• PubChem SID: 162042648
• PubChem CID: 192500

CALCULATED PROPERTIES

• Acid pKa: 9.430098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74612474
• LogD (pH = 7.4): 1.4158443
• Log P: 1.4693601
• Molar Refractivity: 41.9906 cm^3
• Polarizability: 17.016634 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant