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

• ChemBase ID: 798490
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: C(CCn1c(ncc1[N+](=O)[O-])C)O
• Canonical SMILES: OCCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3
• InChIKey: DUOHVNSMLSPTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
• Synonyms: 2-methyl-5-nitroimidazole-1-propanol

Database IDs

• CAS Number: 1077-93-6

CALCULATED PROPERTIES

• Acid pKa: 15.922855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39983955
• LogD (pH = 7.4): -0.39935663
• Log P: -0.3993505
• Molar Refractivity: 45.0817 cm^3
• Polarizability: 16.981714 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%