3-methyl-3H-imidazo[4,5-h]quinolin-2-amine

• ChemBase ID: 77985
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: Nc1nc2c(ccc3cccnc23)n1C
• Canonical SMILES: Nc1nc2c(n1C)ccc1c2nccc1
• InChI: InChI=1S/C11H10N4/c1-15-8-5-4-7-3-2-6-13-9(7)10(8)14-11(15)12/h2-6H,1H3,(H2,12,14)
• InChIKey: SGZHQYMPAAWYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-imidazo[4,5-h]quinolin-2-amine
• IUPAC Traditional name: 3-methylimidazo[4,5-h]quinolin-2-amine
• Synonyms: 3-Methyl-3H-imidazo[4,5-h]quinolin-2-amine; 2-Amino-3-methyl-3H-imidazo[4,5-h]quinoline

Database IDs

• CAS Number: 147293-13-8
• MDL Number: MFCD00468064
• PubChem SID: 162042824
• PubChem CID: 154631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.39744
• LogD (pH = 7.4): 1.4947519
• Log P: 1.4961587
• Molar Refractivity: 57.9602 cm^3
• Polarizability: 24.240164 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Apollo Scientific Ltd - OR1675T

A closely related isomer to the heterocyclic food mutagen IQ. Useful for biological and structure-activity studies ofIQ.

Toronto Research Chemicals - A616750

A closely related isomer to the heterocyclic food mutagen IQ. Useful for biological and structure-activity studies of IQ.

REFERENCES

• Jagerstad, M., et al.: Mutation Research, 144, 131 (1985)
• Vikse, R., et al.: Mutation Research, 319, 273 (1993)