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

• ChemBase ID: 156888
• Molecular Formular: C6H8N4O4
• Molecular Mass: 200.15212
• Monoisotopic Mass: 200.05455476
• SMILES: Cn1c(cnc1COC(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)OCc1ncc(n1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
• InChIKey: PQFRTXSWDXZRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(^2H₃)methyl-5-nitro-1H-imidazol-2-yl]methyl carbamate
• IUPAC Traditional name: [1-(^2H₃)methyl-5-nitroimidazol-2-yl]methyl carbamate
• Synonyms: 2-(Carbamoyloxymethyl)-1-methyl-d3-5-nitro-imidazole; Ronidazole-d3; 1-(Methyl-d3)-5-nitro-1H-imidazole-2-methanol 2-Carbamate; [1-(Methyl-d3)-5-nitroimidazol-2-yl]methyl Carbamate; 1-(Methyl-d3)-2-carbamoyl-oxymethyl-5-nitroimidazole; Dugro-d3; MCMN-d3; Ridzol-d3; Ridzol P-d3; Ridzole-d3; Ronida BT-d3; Ronidazole-d3; 2-(氨基甲酰氧甲基)-1-甲基-d3-5-硝基-咪唑; 罗硝唑-d3

Database IDs

• CAS Number: 1015855-87-4
• MDL Number: MFCD09265285
• PubChem SID: 24861036; 162251025
• PubChem CID: 16212243

CALCULATED PROPERTIES

• Acid pKa: 14.003016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47892386
• LogD (pH = 7.4): -0.4788769
• Log P: -0.47887638
• Molar Refractivity: 44.4586 cm^3
• Polarizability: 16.731222 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C6D3H5N4O4

DETAILS

Sigma Aldrich - 34217

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

Toronto Research Chemicals - R640202

Labelled Ronidazole (R640200). Antimicrobial.

REFERENCES

• Yamada, R., et al.: Biosci. Biotechnol. Biochem., 70, 54 (2006)
• Mohamed, R., et al.: J. Agric. Food Chem., 56, 3500 (2006)
• Leitsch, D., et al.: Mol. Microbiol., 72, 518 (2006)