1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 34630
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(ccc2c(c1)nc([nH]2)C(C)O)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C10H12N2O/c1-6-3-4-8-9(5-6)12-10(11-8)7(2)13/h3-5,7,13H,1-2H3,(H,11,12)
• InChIKey: PMZZBUJEPJUANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 1-(5-Methyl-1H-benzimidazol-2-yl)ethanol; 1-(5-Methyl-1H-benzoimidazol-2-yl)-ethanol

Database IDs

• CAS Number: 20033-97-0
• MDL Number: MFCD00159954; MFCD02728419
• PubChem SID: 160997937
• PubChem CID: 3160407

CALCULATED PROPERTIES

• Acid pKa: 11.389974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4973912
• LogD (pH = 7.4): 1.6451797
• Log P: 1.6475064
• Molar Refractivity: 50.6465 cm^3
• Polarizability: 20.72249 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.597
• Hydrophobicity(logP): 1.335

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%