2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl methanesulfonate

• ChemBase ID: 798584
• Molecular Formular: C7H11N3O5S
• Molecular Mass: 249.24434
• Monoisotopic Mass: 249.04194147
• SMILES: CS(=O)(=O)OCCn1c(ncc1[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cnc(n1CCOS(=O)(=O)C)C
• InChI: InChI=1S/C7H11N3O5S/c1-6-8-5-7(10(11)12)9(6)3-4-15-16(2,13)14/h5H,3-4H2,1-2H3
• InChIKey: MBLJZGSJLSUHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl methanesulfonate
• Synonyms: 2-methyl-5-nitro-1h-imidazole-1-ethyl methanesulfonate

Database IDs

• CAS Number: 30746-54-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5236133
• LogD (pH = 7.4): -0.5231519
• Log P: -0.523146
• Molar Refractivity: 52.9688 cm^3
• Polarizability: 21.46648 Å^3
• Polar Surface Area: 104.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%