(5-chloro-2-ethyl-1H-imidazol-4-yl)methanol

• ChemBase ID: 810890
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: C(O)c1nc([nH]c1Cl)CC
• Canonical SMILES: CCc1nc(c([nH]1)Cl)CO
• InChI: InChI=1S/C6H9ClN2O/c1-2-5-8-4(3-10)6(7)9-5/h10H,2-3H2,1H3,(H,8,9)
• InChIKey: FFASZXPEKIZOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-ethyl-1H-imidazol-4-yl)methanol
• IUPAC Traditional name: (5-chloro-2-ethyl-1H-imidazol-4-yl)methanol
• Synonyms: (5-CHLORO-2-ETHYL-1H-IMIDAZOL-4-YL)-METHANOL

Database IDs

• CAS Number: 146650-65-9

CALCULATED PROPERTIES

• Acid pKa: 10.194521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14180973
• LogD (pH = 7.4): 0.308299
• Log P: 0.31155384
• Molar Refractivity: 39.18 cm^3
• Polarizability: 15.174678 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%