1-(2H3)methyl-2-methyl-5-nitro-1H-imidazole

• ChemBase ID: 157031
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: Cn1c(ncc1[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cnc(n1C)C
• InChI: InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
• InChIKey: IBXPYPUJPLLOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-2-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 1-(^2H₃)methyl-2-methyl-5-nitroimidazole
• Synonyms: 2-Methyl-1-(methyl-d3)-5-nitro-1H-imidazole; Dimetridazol-d3; 2-甲基-1-(甲基-d3)-5-硝基咪唑; 二甲硝咪唑-d3

Database IDs

• CAS Number: 64678-69-9
• MDL Number: MFCD09265282
• PubChem SID: 24861014; 162251168
• PubChem CID: 16212238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2290861
• LogD (pH = 7.4): 0.23077026
• Log P: 0.23079179
• Molar Refractivity: 34.9282 cm^3
• Polarizability: 12.733427 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C5D3H4N3O2