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

• ChemBase ID: 130777
• 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-methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate
• IUPAC Traditional name: ronidazole
• Synonyms: Ronidazole; 1-Methyl-5-nitro-1H-imidazole-2-methanol 2-Carbamate; (1-Methyl-5-nitroimidazol-2-yl)methyl Carbamate; 1-Methyl-2-carbamoyloxymethyl-5-nitroimidazole; Dugro; MCMN; Ridzol; Ridzol P; Ridzole; Ronida BT; Ronidazole; 1-methyl-2-(carbamoyloxymethyl)-5-nitroimidazole; 1-甲基-2-(氨基甲酰氧甲基)-5-硝基咪唑; 罗硝唑

Database IDs

• CAS Number: 7681-76-7
• EC Number: 231-675-1
• MDL Number: MFCD00133801
• PubChem SID: 24899396; 162225055
• PubChem CID: 5094

CALCULATED PROPERTIES

• Acid pKa: 14.186079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4788897
• LogD (pH = 7.4): -0.47887647
• Log P: -0.47887638
• Molar Refractivity: 43.4544 cm^3
• Polarizability: 16.659456 Å^3
• Polar Surface Area: 113.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator
• RTECS: NI6803000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥95%; 97%
• Grade: analytical standard
• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - 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)