(1-methyl-4-phenyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 803975
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(O)c1n(cnc1c1ccccc1)C
• Canonical SMILES: OCc1n(C)cnc1c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-13-8-12-11(10(13)7-14)9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3
• InChIKey: QKDNJVLUJMNDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-4-phenyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (3-methyl-5-phenylimidazol-4-yl)methanol
• Synonyms: (1-METHYL-4-PHENYL-1H-IMIDAZOL-5-YL)METHANOL

Database IDs

• CAS Number: 655253-57-9

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.794649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0667572
• LogD (pH = 7.4): 1.2608627
• Log P: 1.2641789
• Molar Refractivity: 55.3671 cm^3
• Polarizability: 22.3383 Å^3
• Polar Surface Area: 38.05 Å^2

PROPERTIES

Product Information

• Purity: 98%