ethyl 4,7-dichloro-8-methylquinoline-3-carboxylate

• ChemBase ID: 118636
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: c1(c(c2c(nc1)c(c(cc2)Cl)C)Cl)C(=O)OCC
• Canonical SMILES: Cc1c(Cl)ccc2c1ncc(c2Cl)C(=O)OCC
• InChI: InChI=1S/C13H11Cl2NO2/c1-3-18-13(17)9-6-16-12-7(2)10(14)5-4-8(12)11(9)15/h4-6H,3H2,1-2H3
• InChIKey: UYCLNHQILNZPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,7-dichloro-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,7-dichloro-8-methylquinoline-3-carboxylate
• Synonyms: ethyl 4,7-dichloro-8-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 58666-08-3
• MDL Number: MFCD00173378
• PubChem SID: 162098615
• PubChem CID: 728977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.212674
• LogD (pH = 7.4): 4.212696
• Log P: 4.212696
• Molar Refractivity: 71.404 cm^3
• Polarizability: 28.748323 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.27

Product Information

• Purity: 95+%