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

• ChemBase ID: 115630
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c2c(n(c1)C)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C8H8N2O/c1-10-5-9-7-4-6(11)2-3-8(7)10/h2-5,11H,1H3
• InChIKey: NDDDURSMVVKBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazol-5-ol
• IUPAC Traditional name: 1-methyl-1,3-benzodiazol-5-ol
• Synonyms: 1-Methyl-1H-benzo[d]imidazol-5-ol; 1-methyl-1H-benzimidazol-5-ol

Database IDs

• CAS Number: 50591-22-5
• MDL Number: MFCD00456136
• PubChem SID: 162100351
• PubChem CID: 840445

CALCULATED PROPERTIES

• Acid pKa: 9.12906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6228051
• LogD (pH = 7.4): 1.1497685
• Log P: 1.1796148
• Molar Refractivity: 41.8461 cm^3
• Polarizability: 17.014162 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.407

Product Information

• Purity: 95+%