4-chloro-7-ethoxy-6-nitroquinoline-3-carbonitrile

• ChemBase ID: 164131
• Molecular Formular: C12H8ClN3O3
• Molecular Mass: 277.66322
• Monoisotopic Mass: 277.02541881
• SMILES: c1(c(cc2c(c1)ncc(c2Cl)C#N)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1cc2ncc(c(c2cc1[N+](=O)[O-])Cl)C#N
• InChI: InChI=1S/C12H8ClN3O3/c1-2-19-11-4-9-8(3-10(11)16(17)18)12(13)7(5-14)6-15-9/h3-4,6H,2H2,1H3
• InChIKey: PTCUBEZCMHJCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-ethoxy-6-nitroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-7-ethoxy-6-nitroquinoline-3-carbonitrile
• Synonyms: 4-Chloro-7-ethoxy-6-nitro-3-quinolinecarbonitrile; 4-Chloro-3-cyano-7-ethoxy-6-nitroquinoline

Database IDs

• CAS Number: 214476-09-2
• PubChem SID: 162258266
• PubChem CID: 11011305

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.730161
• LogD (pH = 7.4): 2.7301621
• Log P: 2.7301621
• Molar Refractivity: 69.0422 cm^3
• Polarizability: 26.939888 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C365005

Reagent used in the preparation of tyrosine kinase inhibiting antitumor agents.

REFERENCES

• Tsou, H., et al.: J. Med. Chem., 48, 1107 (2005)
• Srivastava, S., et al.: Anti-Canc. Agents in Med. Chem., 7, 685 (2005)