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

• ChemBase ID: 157528
• 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-methyl-5-nitro-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (1-methyl-5-nitroimidazol-2-yl)methanol
• Synonyms: 1-Methyl-5-nitro-1H-imidazole-2-methanol; 1-Methyl-2-hydroxymethyl-5-nitroimidazole; 1-Methyl-5-nitro-2-imidazolemethanol; 2-Hydroxymethyl-1-methyl-5-nitroimidazole; HMMNI; Hydroxy Dimetridazole; 2-Hydroxymethyl-1-methyl-5-nitro-1H-imidazole; HMMNI; 1-methyl-5-nitro-1h-imidazole-2-methanol; (1-Methyl-5-nitro-1H-imidazol-2-yl)methanol; 羟甲基甲硝咪唑

Database IDs

• CAS Number: 936-05-0
• EC Number: 213-312-9
• MDL Number: MFCD00159675
• PubChem SID: 24860761; 162251665
• PubChem CID: 557356

CALCULATED PROPERTIES

• Acid pKa: 13.804355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58647025
• LogD (pH = 7.4): -0.5864566
• Log P: -0.58645624
• Molar Refractivity: 35.6262 cm^3
• Polarizability: 13.432556 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 110-112°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: 95+%; 97%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C5H7N3O3

DETAILS

Sigma Aldrich - 34003

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

Toronto Research Chemicals - H825245

A 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)