4-[(3-chloro-4-fluorophenyl)amino]-7-ethoxy-6-nitroquinoline-3-carbonitrile

• ChemBase ID: 164236
• Molecular Formular: C18H12ClFN4O3
• Molecular Mass: 386.7642832
• Monoisotopic Mass: 386.05819616
• SMILES: c1(c(cc2c(c1)ncc(c2Nc1cc(c(cc1)F)Cl)C#N)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1cc2ncc(c(c2cc1[N+](=O)[O-])Nc1ccc(c(c1)Cl)F)C#N
• InChI: InChI=1S/C18H12ClFN4O3/c1-2-27-17-7-15-12(6-16(17)24(25)26)18(10(8-21)9-22-15)23-11-3-4-14(20)13(19)5-11/h3-7,9H,2H2,1H3,(H,22,23)
• InChIKey: LEVQJDOMLLWGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-4-fluorophenyl)amino]-7-ethoxy-6-nitroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-[(3-chloro-4-fluorophenyl)amino]-7-ethoxy-6-nitroquinoline-3-carbonitrile
• Synonyms: 4-[(3-Chloro-4-fluorophenyl)amino]-7-ethoxy-6-nitro-3-quinolinecarbonitrile; 4-(3-Chloro-4-fluoroanilino)-3-cyano-7-ethyloxy-6-nitroquinoline

Database IDs

• CAS Number: 740791-06-4
• PubChem SID: 162258371
• PubChem CID: 11058157

CALCULATED PROPERTIES

• Acid pKa: 16.150465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.306843
• LogD (pH = 7.4): 4.3127146
• Log P: 4.31279
• Molar Refractivity: 97.7448 cm^3
• Polarizability: 37.34137 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C366260

Pelitinib intermediate.