(1-ethyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 25088
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c(n(c2c1cccc2)CC)CO
• Canonical SMILES: OCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C10H12N2O/c1-2-12-9-6-4-3-5-8(9)11-10(12)7-13/h3-6,13H,2,7H2,1H3
• InChIKey: YPMCFIDLEKUBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (1-ethyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (1-Ethyl-1H-benzimidazol-2-yl)methanol; (1-Ethyl-1H-benzoimidazol-2-yl)-methanol

Database IDs

• CAS Number: 21269-78-3
• MDL Number: MFCD00964668
• PubChem SID: 160988395
• PubChem CID: 799599

CALCULATED PROPERTIES

• Acid pKa: 13.974523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.095193
• LogD (pH = 7.4): 1.1451261
• Log P: 1.1458048
• Molar Refractivity: 50.7567 cm^3
• Polarizability: 20.721203 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.531
• Hydrophobicity(logP): 1.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%