ethyl 4,7-dichloro-2-methylquinoline-3-carboxylate

• ChemBase ID: 815688
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: c1(cc2c(cc1)c(c(c(n2)C)C(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1Cl)ccc(c2)Cl
• InChI: InChI=1S/C13H11Cl2NO2/c1-3-18-13(17)11-7(2)16-10-6-8(14)4-5-9(10)12(11)15/h4-6H,3H2,1-2H3
• InChIKey: DVKLXZSPPZIMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,7-dichloro-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,7-dichloro-2-methylquinoline-3-carboxylate
• Synonyms: ethyl 4,7-dichloro-2-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 50593-27-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8304567
• LogD (pH = 7.4): 3.8306425
• Log P: 3.8306448
• Molar Refractivity: 70.9543 cm^3
• Polarizability: 28.748787 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%