5-chloro-1,4-dimethyl-1H-imidazo[4,5-f]quinolin-2-amine

• ChemBase ID: 159936
• Molecular Formular: C12H11ClN4
• Molecular Mass: 246.69554
• Monoisotopic Mass: 246.06722405
• SMILES: c1cnc2c(c1)c1c(c(c2Cl)C)nc(n1C)N
• Canonical SMILES: Nc1nc2c(n1C)c1cccnc1c(c2C)Cl
• InChI: InChI=1S/C12H11ClN4/c1-6-8(13)10-7(4-3-5-15-10)11-9(6)16-12(14)17(11)2/h3-5H,1-2H3,(H2,14,16)
• InChIKey: JTMRFAVVNMBNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,4-dimethyl-1H-imidazo[4,5-f]quinolin-2-amine
• IUPAC Traditional name: 5-chloro-1,4-dimethylimidazo[4,5-f]quinolin-2-amine
• Synonyms: 5-Chloro-1,4-dimethyl-1H-midazo[4,5-f]quinolin-2-amine; 5-Chloro-MeIQ; 2-Amino-5-chloro-3,4-dimethyl-3H-imidazo[4,5-f]quinoline

Database IDs

• CAS Number: 887352-40-1
• PubChem SID: 162254071
• PubChem CID: 3623093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2140203
• LogD (pH = 7.4): 1.946864
• Log P: 2.6136248
• Molar Refractivity: 67.8062 cm^3
• Polarizability: 27.823935 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid
• Melting Point: 310-313°C