2-[2-(13C)methyl-5-nitro(2-13C,1,3-15N2)-1H-imidazol-1-yl]ethan-1-ol

• ChemBase ID: 157270
• Molecular Formular: C6H9N3O3
• Molecular Mass: 175.12608747
• Monoisotopic Mass: 175.06517063
• SMILES: [13CH3][13c]1[15n]cc([15n]1CCO)[N+](=O)[O-]
• Canonical SMILES: OCC[15n]1[13c]([13CH3])[15n]cc1[N+](=O)[O-]
• InChI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/i1+1,5+1,7+1,8+1
• InChIKey: VAOCPAMSLUNLGC-PNSZSYODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(^1^3C)methyl-5-nitro(2-^1^3C,1,3-^1^5N₂)-1H-imidazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(^1^3C)methyl-5-nitro(2-^1^3C,1,3-^1^5N₂)imidazol-1-yl]ethanol
• Synonyms: 2-(Methyl-13C)-5-nitro(imidazole-2-13C-1,3-15N2)-1-ethanol; Metronidazole-13C2,15N2; 2-(甲基-13C)-5-硝基(咪唑-2-13C-1,3-15N2)-1-乙醇; 甲硝唑-13C2,15N2

Database IDs

• CAS Number: 1173020-03-5
• MDL Number: MFCD16652531
• PubChem SID: 162251407
• PubChem CID: 49849780

CALCULATED PROPERTIES

• Acid pKa: 15.436296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46084404
• LogD (pH = 7.4): -0.45932958
• Log P: -0.45931023
• Molar Refractivity: 41.2205 cm^3
• Polarizability: 15.170468 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C413C2H9N15N2O3

DETAILS

Sigma Aldrich - 32744

Legal Information
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