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

• ChemBase ID: 157003
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: CC(C)(c1ncc(n1C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cnc(n1C)C(O)(C)C
• InChI: InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3
• InChIKey: DTHPMNDYKOSVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-5-nitro-1H-imidazol-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol
• Synonyms: IPZOH; Ipronidazole-OH; 2-(1-Methyl-5-nitro-1H-imidazol-2-yl)propan-2-ol; Hydroxy-ipronidazole; 2-(1-methyl-5-nitro-1H-imidazol-2-yl)propan-2-ol; 1-Methyl-2-(2’-hydroxyisopropyl)-5-nitroimidazole; 2-(1-Hydroxy-1-methylethyl)-1-methyl-5-nitroimidazole; Hydroxyipronidazole; L 12407; Hydroxy Ipronidazole; α,α,1-Trimethyl-5-nitro-1H-imidazole-2-methanol; 羟基异丙硝唑

Database IDs

• CAS Number: 35175-14-5
• MDL Number: MFCD07366663
• PubChem SID: 162251140; 24860763
• PubChem CID: 598402

CALCULATED PROPERTIES

• Acid pKa: 13.561534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4150637
• LogD (pH = 7.4): 0.41507345
• Log P: 0.41507387
• Molar Refractivity: 44.8334 cm^3
• Polarizability: 17.049358 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7H11N3O3

DETAILS

Sigma Aldrich - 34004

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H943535

The alcohol metabolite of Ipronidazole (I747000).

REFERENCES

• MacDonald, A., et al.: J. Agric. Food Chem., 19, 1222 (1971)
• Granelli, K., et al.: Anal. Chim. Acta, 586, 289 (1971)