3-methyl(2-13C)-3H-imidazo[4,5-f]quinolin-2-amine

• ChemBase ID: 77963
• Molecular Formular: C11H10N4
• Molecular Mass: 199.21655484
• Monoisotopic Mass: 199.09390118
• SMILES: Cn1c2ccc3ncccc3c2n[13c]1N
• Canonical SMILES: N[13c]1nc2c(n1C)ccc1c2cccn1
• InChI: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)/i11+1
• InChIKey: ARZWATDYIYAUTA-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl(2-^1^3C)-3H-imidazo[4,5-f]quinolin-2-amine
• IUPAC Traditional name: 3-methyl(2-^1^3C)imidazo[4,5-f]quinolin-2-amine
• Synonyms: 3-Methyl-3H-imidazo[4,5-f]quinolin-2-amine-2-13C; IQ-2-13C; 2-Amino-3-methyl-3H-imidazo[4,5-f]quinoline-2-13C; 2-Amino-3-methyl-3H-imidazo[4,5-f]quinoline-2-(13)C

Database IDs

• CAS Number: 210049-11-9
• MDL Number: MFCD00269891
• PubChem SID: 162042803
• PubChem CID: 45038140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14828436
• LogD (pH = 7.4): 1.1155684
• Log P: 1.4961587
• Molar Refractivity: 57.9602 cm^3
• Polarizability: 24.235197 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Light Yellow Powder

DETAILS

Toronto Research Chemicals - A616600

IQ is highly mutagenic in the Ames test. Investigations have shown that this compound may be present in broiled fish, fried beef, commercial beef extracts and protein pyrolysates.

REFERENCES

• Ohgaki, H., et al.: Carcinogenesis, 5, 921 (1984)
• Stavric, B., et al.: Fd. Chem. Toxic., 31, 12, 981 (1984)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1984)
• Eisenbrand & Tang: Toxicology, 84, 1 (1984)
• Josephy, P.D., et al.: Carcinogenesis, 16,