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

• ChemBase ID: 808919
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: C(O)c1n(c(nc1)Br)C
• Canonical SMILES: Cn1c(CO)cnc1Br
• InChI: InChI=1S/C5H7BrN2O/c1-8-4(3-9)2-7-5(8)6/h2,9H,3H2,1H3
• InChIKey: PZILGIABAGMOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-bromo-3-methylimidazol-4-yl)methanol
• Synonyms: (2-BROMO-3-METHYL-3H-IMIDAZOL-4-YL)METHANOL

Database IDs

• CAS Number: 886371-39-7

CALCULATED PROPERTIES

• Acid pKa: 14.383127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27895892
• LogD (pH = 7.4): 0.29496166
• Log P: 0.29517034
• Molar Refractivity: 38.2277 cm^3
• Polarizability: 14.473797 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%