1-(4-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 34633
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1ccc2c(c1C)nc([nH]2)C(C)O
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2C)O
• InChI: InChI=1S/C10H12N2O/c1-6-4-3-5-8-9(6)12-10(11-8)7(2)13/h3-5,7,13H,1-2H3,(H,11,12)
• InChIKey: GTSGFORZWHBFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-methyl-1H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 1-(4-Methyl-1H-benzimidazol-2-yl)ethanol

Database IDs

• CAS Number: 953857-84-6
• MDL Number: MFCD09880340
• PubChem SID: 160997940
• PubChem CID: 17010541

CALCULATED PROPERTIES

• Acid pKa: 11.635081
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.523911
• LogD (pH = 7.4): 1.6456652
• Log P: 1.6475064
• Molar Refractivity: 50.6465 cm^3
• Polarizability: 20.724237 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false