5-chloro-3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine

• ChemBase ID: 73983
• Molecular Formular: C12H11ClN4
• Molecular Mass: 246.69554
• Monoisotopic Mass: 246.06722405
• SMILES: Clc1c(c2c(c3c1nccc3)nc(n2C)N)C
• Canonical SMILES: Cc1c(Cl)c2ncccc2c2c1n(C)c(n2)N
• InChI: InChI=1S/C12H11ClN4/c1-6-8(13)9-7(4-3-5-15-9)10-11(6)17(2)12(14)16-10/h3-5H,1-2H3,(H2,14,16)
• InChIKey: DERKFPUIILAJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00797592
• PubChem SID: 162038902
• PubChem CID: 26369104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2169546
• LogD (pH = 7.4): 1.974309
• Log P: 2.6136248
• Molar Refractivity: 67.8062 cm^3
• Polarizability: 27.827204 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310-313°C

Safety Information

• Storage Warning: Toxic