3-methyl-2-nitro(2-14C)-3H-imidazo[4,5-f]quinoline

• ChemBase ID: 174045
• Molecular Formular: C11H8N4O2
• Molecular Mass: 230.19936199
• Monoisotopic Mass: 230.06796751
• SMILES: c1c2c(ncc1)ccc1c2n[14c](n1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[14c]1nc2c(n1C)ccc1c2cccn1
• InChI: InChI=1S/C11H8N4O2/c1-14-9-5-4-8-7(3-2-6-12-8)10(9)13-11(14)15(16)17/h2-6H,1H3/i11+2
• InChIKey: JQICQDTZNZTBEZ-OZUIXNLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-nitro(2-^1^4C)-3H-imidazo[4,5-f]quinoline
• IUPAC Traditional name: 3-methyl-2-nitro(2-^1^4C)imidazo[4,5-f]quinoline
• Synonyms: 2-Nitro-3-methylimidazo[4,5-f]quinoline-2-14C; 3-Methyl-2-nitroimidazo[4,5-f]quinoline-2-14C; Nitro-IQ-2-14C; 3-Methyl-2-nitro-3H-imidazo[4,5-F]quinoline-2-14C

Database IDs

• CAS Number: 161406-39-9
• PubChem SID: 164229955
• PubChem CID: 71750489

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2641406
• LogD (pH = 7.4): 2.2650573
• Log P: 2.265069
• Molar Refractivity: 60.5845 cm^3
• Polarizability: 24.909723 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide (hot); Dimethylsulfoxide; Methanol (hot)
• Apperance: Orange Crystalline Solid
• Melting Point: 277-278°C

DETAILS

Toronto Research Chemicals - M323780

A mutagenic compound produced by cooking beef.

REFERENCES

• Dupret, J., et al.: J. Biol. Chem., 269, 26830 (1994)
• Josephy, P.D., et al.: Carcinogenesis, 16, 9, 2037 (1995)