2-(5-nitro-1H-imidazol-1-yl)ethan-1-ol

• ChemBase ID: 175247
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: c1c(n(cn1)CCO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncn1CCO
• InChI: InChI=1S/C5H7N3O3/c9-2-1-7-4-6-3-5(7)8(10)11/h3-4,9H,1-2H2
• InChIKey: DFMZECOLZRIPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-nitroimidazol-1-yl)ethanol
• Synonyms: 1-(2-Hydroxyethyl)-5-nitroimidazole; 5-Nitro-1H-imidazole-1-ethanol

Database IDs

• CAS Number: 5006-68-8
• PubChem SID: 164231157
• PubChem CID: 3248693

CALCULATED PROPERTIES

• Acid pKa: 15.436365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58276755
• LogD (pH = 7.4): -0.5823799
• Log P: -0.58237493
• Molar Refractivity: 36.7798 cm^3
• Polarizability: 13.43532 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethyl Acetate; Methanol.
• Apperance: White crystals

Safety Information

• Storage Condition: -20°C Freezer