[1-(2H3)methyl-5-nitro-1H-imidazol-2-yl]methanol

• ChemBase ID: 157021
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: Cn1c(cnc1CO)[N+](=O)[O-]
• Canonical SMILES: OCc1ncc(n1C)[N+](=O)[O-]
• InChI: InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
• InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(^2H₃)methyl-5-nitro-1H-imidazol-2-yl]methanol
• IUPAC Traditional name: [1-(^2H₃)methyl-5-nitroimidazol-2-yl]methanol
• Synonyms: 2-Hydroxymethyl-1-methyl-d3-5-nitro-1H-imidazole; HMMNI-d3; 1-(Methyl-d3)-5-nitro-1H-imidazole-2-methanol; 1-(Methyl-d3)-2-hydroxymethyl-5-nitroimidazole; 1-(Methyl-d3)-5-nitro-2-imidazolemethanol; 2-Hydroxymethyl-1-(methyl-d3)-5-nitroimidazole; HMMNI-d3; Hydroxy Dimetridazole-d3; 羟甲基甲硝咪唑氘代物

Database IDs

• CAS Number: 1015855-78-3
• MDL Number: MFCD09265283
• PubChem SID: 162251158; 24861026
• PubChem CID: 16212240

CALCULATED PROPERTIES

• Acid pKa: 13.834152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5865062
• LogD (pH = 7.4): -0.5864571
• Log P: -0.58645624
• Molar Refractivity: 36.6304 cm^3
• Polarizability: 13.505148 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C5H4D3N3O3

DETAILS

Sigma Aldrich - 34207

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

Toronto Research Chemicals - H825247

A labelled metabolite of Dimetridazole (D479660).

REFERENCES

• Voogd, C., et al.: Mutat. Res., 86, 243 (1981)
• Polzer, J., et al.: Anal. Chim. Acta., 529, 299 (1981)
• Mohamed, R., et al.: J. Agric .Food Chem., 56, 3500 (1981)