(2-methyl-1-phenyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 276748
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c(ncc1CO)C)c1ccccc1
• Canonical SMILES: OCc1cnc(n1c1ccccc1)C
• InChI: InChI=1S/C11H12N2O/c1-9-12-7-11(8-14)13(9)10-5-3-2-4-6-10/h2-7,14H,8H2,1H3
• InChIKey: LCFSTJUTFGHJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1-phenyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-methyl-3-phenylimidazol-4-yl)methanol
• Synonyms: (2-methyl-1-phenyl-1H-imidazol-5-yl)methanol

Database IDs

• MDL Number: MFCD20233451
• PubChem SID: 164332658
• PubChem CID: 54594336

CALCULATED PROPERTIES

• Acid pKa: 14.449629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40542898
• LogD (pH = 7.4): 0.42063078
• Log P: 0.4726
• Molar Refractivity: 65.1405 cm^3
• Polarizability: 21.642141 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%