1-methyl-1H-imidazo[4,5-b]quinolin-2-amine

• ChemBase ID: 77873
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1c(n(c2cc3c(nc12)cccc3)C)N
• Canonical SMILES: Cn1c(N)nc2c1cc1ccccc1n2
• InChI: InChI=1S/C11H10N4/c1-15-9-6-7-4-2-3-5-8(7)13-10(9)14-11(15)12/h2-6H,1H3,(H2,12,13,14)
• InChIKey: NWZPKLJMJMZZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazo[4,5-b]quinolin-2-amine
• IUPAC Traditional name: 1-methylimidazo[4,5-b]quinolin-2-amine
• Synonyms: 1-Methyl-1H-imidazo[4,5-b]quinolin-2-amine; 2-Amino-1-methylimidazo[4,5-b]quinoline

Database IDs

• CAS Number: 156215-58-6
• MDL Number: MFCD00269890
• PubChem SID: 162042716
• PubChem CID: 154685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5323538
• LogD (pH = 7.4): 1.8158184
• Log P: 1.8211633
• Molar Refractivity: 59.533 cm^3
• Polarizability: 23.535892 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: > 300°C; >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Apollo Scientific Ltd - OR1635T

A linear analogue of the food mutagen IQ.

Toronto Research Chemicals - A616350

A linear analogue of the food mutagen IQ.

REFERENCES

• Turesky, R., et al.: Chem. Res. Toxicol., 20, 520 (2007)
• Ni, W., et al.: J. Agric. Food Chem., 56, 68 (2007)