1-butyl-2-methyl-4-nitro-1H-imidazole

• ChemBase ID: 295977
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: CCCCn1cc(nc1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)CCCC
• InChI: InChI=1S/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
• InChIKey: QZJVHLRSLFVNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-butyl-2-methyl-4-nitroimidazole
• Synonyms: 1-n-Butyl-2-methyl-4-nitroimidazole; 1-正-丁基-2-甲基-4-硝基咪唑

Database IDs

• CAS Number: 135009-57-3
• MDL Number: MFCD00173738
• PubChem SID: 180681508
• PubChem CID: 2801466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0598564
• LogD (pH = 7.4): 2.0598574
• Log P: 2.0598574
• Molar Refractivity: 48.8578 cm^3
• Polarizability: 18.12203 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%