2-(2-methyl-1H-imidazol-1-yl)ethan-1-ol hydrobromide

• ChemBase ID: 71627
• Molecular Formular: C6H11BrN2O
• Molecular Mass: 207.06834
• Monoisotopic Mass: 206.00547498
• SMILES: n1(c(ncc1)C)CCO.Br
• Canonical SMILES: Cc1nccn1CCO.Br
• InChI: InChI=1S/C6H10N2O.BrH/c1-6-7-2-3-8(6)4-5-9;/h2-3,9H,4-5H2,1H3;1H
• InChIKey: WBRXPJXONZZELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)ethan-1-ol hydrobromide
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)ethanol hydrobromide
• Synonyms: 2-(2-Methyl-1H-imidazol-1-yl)ethanol hydrobromide

Database IDs

• CAS Number: 1615-15-2
• MDL Number: MFCD00209981
• PubChem SID: 162037103
• PubChem CID: 71299242

CALCULATED PROPERTIES

• Acid pKa: 15.460738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4993107
• LogD (pH = 7.4): -0.7270642
• Log P: -0.4885854
• Molar Refractivity: 34.6425 cm^3
• Polarizability: 13.140121 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT