(4,5-dibromo-1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 43498
• Molecular Formular: C5H6Br2N2O
• Molecular Mass: 269.92194
• Monoisotopic Mass: 267.88468682
• SMILES: n1c(c(n(c1CO)C)Br)Br
• Canonical SMILES: OCc1nc(c(n1C)Br)Br
• InChI: InChI=1S/C5H6Br2N2O/c1-9-3(2-10)8-4(6)5(9)7/h10H,2H2,1H3
• InChIKey: BUKHLSUHDPXEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dibromo-1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (4,5-dibromo-1-methylimidazol-2-yl)methanol
• Synonyms: (4,5-Dibromo-1-methyl-1H-imidazol-2-yl)methanol

Database IDs

• MDL Number: MFCD12025921
• PubChem SID: 162048261
• PubChem CID: 11579889

CALCULATED PROPERTIES

• Acid pKa: 13.939398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8270634
• LogD (pH = 7.4): 0.82764375
• Log P: 0.8276513
• Molar Refractivity: 45.9222 cm^3
• Polarizability: 17.656887 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%