N,N,1-trimethyl-1H-imidazo[4,5-f]quinolin-2-amine

• ChemBase ID: 173573
• Molecular Formular: C13H14N4
• Molecular Mass: 226.27706
• Monoisotopic Mass: 226.12184647
• SMILES: c1cnc2c(c1)c1c(cc2)nc(n1C)N(C)C
• Canonical SMILES: CN(c1nc2c(n1C)c1cccnc1cc2)C
• InChI: InChI=1S/C13H14N4/c1-16(2)13-15-11-7-6-10-9(5-4-8-14-10)12(11)17(13)3/h4-8H,1-3H3
• InChIKey: YGOGSJACFXSIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,1-trimethyl-1H-imidazo[4,5-f]quinolin-2-amine
• IUPAC Traditional name: N,N,1-trimethylimidazo[4,5-f]quinolin-2-amine
• Synonyms: N-Me2isoIQ; N,N,1-trimethyl-1H-imidazo[4,5-f]quinolin-2-amine; 1-Methyl-2-dimethylamino-imidazo[4,5-f]quinoline

Database IDs

• CAS Number: 102408-29-7
• PubChem SID: 164229483
• PubChem CID: 149114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8461021
• LogD (pH = 7.4): 2.4159052
• Log P: 2.4331286
• Molar Refractivity: 67.6884 cm^3
• Polarizability: 27.924568 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C

DETAILS

Toronto Research Chemicals - M303000

Exhibits an extraordinarily high mutagenic potency in the Ames test.