1-methyl-1H,2H,3H-imidazo[4,5-f]quinolin-2-amine

• ChemBase ID: 77987
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: NC1Nc2c(c3cccnc3cc2)N1C
• Canonical SMILES: NC1Nc2c(N1C)c1cccnc1cc2
• InChI: InChI=1S/C11H12N4/c1-15-10-7-3-2-6-13-8(7)4-5-9(10)14-11(15)12/h2-6,11,14H,12H2,1H3
• InChIKey: XIUWZKRCAXXUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H-imidazo[4,5-f]quinolin-2-amine
• IUPAC Traditional name: 1-methyl-2H,3H-imidazo[4,5-f]quinolin-2-amine
• Synonyms: 2-Amino-1-methyl-3H-imidazo[4,5-f]quinoline

Database IDs

• CAS Number: 102408-25-3
• MDL Number: MFCD00468063
• PubChem SID: 162042826
• PubChem CID: 57346232

CALCULATED PROPERTIES

• Acid pKa: 12.640918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7576112
• LogD (pH = 7.4): 1.4396974
• Log P: 1.4560568
• Molar Refractivity: 60.8214 cm^3
• Polarizability: 23.725227 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315°C

DETAILS

Apollo Scientific Ltd - OR1680T

Exhibits extraordinarily high mutagenic potency in the Ames test.