1-ethyl-2-methyl-1H-1,3-benzodiazol-5-ol

• ChemBase ID: 310613
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c(n(c2c1cc(cc2)O)CC)C
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)O
• InChI: InChI=1S/C10H12N2O/c1-3-12-7(2)11-9-6-8(13)4-5-10(9)12/h4-6,13H,3H2,1-2H3
• InChIKey: NYOHOCQIVJTLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-1,3-benzodiazol-5-ol
• IUPAC Traditional name: 1-ethyl-2-methyl-1,3-benzodiazol-5-ol
• Synonyms: 1-ethyl-2-methyl-1H-benzimidazol-5-ol

Database IDs

• CAS Number: 82612-27-9
• MDL Number: MFCD00159951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6511262
• LogD (pH = 7.4): 1.5768741
• Log P: 1.6594875
• Molar Refractivity: 51.0354 cm^3
• Polarizability: 20.62357 Å^3
• Polar Surface Area: 38.05 Å^2