3-(5-nitro-1H-imidazol-1-yl)butan-2-ol

• ChemBase ID: 798593
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: C(C(n1cncc1[N+](=O)[O-])C)(O)C
• Canonical SMILES: [O-][N+](=O)c1cncn1C(C(O)C)C
• InChI: InChI=1S/C7H11N3O3/c1-5(6(2)11)9-4-8-3-7(9)10(12)13/h3-6,11H,1-2H3
• InChIKey: NIMWBJMKFSJAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-nitro-1H-imidazol-1-yl)butan-2-ol
• IUPAC Traditional name: 3-(5-nitroimidazol-1-yl)butan-2-ol
• Synonyms: alpha,2-dimethyl-5-nitro-1h-imidazole-1-ethanol

Database IDs

• CAS Number: 3366-95-8

CALCULATED PROPERTIES

• Acid pKa: 14.795416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25067458
• LogD (pH = 7.4): 0.25077382
• Log P: 0.2507751
• Molar Refractivity: 44.6132 cm^3
• Polarizability: 17.052418 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%