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

• ChemBase ID: 156887
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: Cn1c(cnc1C(C)C)[N+](=O)[O-]
• Canonical SMILES: CC(c1ncc(n1C)[N+](=O)[O-])C
• InChI: InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
• InChIKey: NTAFJUSDNOSFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-5-nitro-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-isopropyl-1-(^2H₃)methyl-5-nitroimidazole
• Synonyms: 2-Isopropyl-1-methyl-d3-5-nitro-1H-imidazole; Ipronidazole-d3; 异丙硝唑氘代物; 异丙硝唑-d3

Database IDs

• CAS Number: 1015855-83-0
• MDL Number: MFCD09265284
• PubChem SID: 162251024; 24861034
• PubChem CID: 16212242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4733242
• LogD (pH = 7.4): 1.4743015
• Log P: 1.4743139
• Molar Refractivity: 44.1296 cm^3
• Polarizability: 16.36995 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7D3H8N3O2

DETAILS

Sigma Aldrich - 34216

Legal Information
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