2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase ID: 57565
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1cccc2c1nc(n2CCO)C
• Canonical SMILES: OCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c1-8-11-9-4-2-3-5-10(9)12(8)6-7-13/h2-5,13H,6-7H2,1H3
• InChIKey: CURPBJGJXFWNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-(2-Methyl-1H-benzo[d]imidazol-1-yl)ethanol; 2-(2-Methyl-1H-benzimidazol-1-yl)ethanol

Database IDs

• CAS Number: 4946-08-1
• MDL Number: MFCD00022844
• PubChem SID: 162062328
• PubChem CID: 761926

CALCULATED PROPERTIES

• Acid pKa: 15.456373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24343447
• LogD (pH = 7.4): 0.8931686
• Log P: 0.91614276
• Molar Refractivity: 50.5982 cm^3
• Polarizability: 20.641739 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.02

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%