ethyl 5,7-dichloro-2-methylquinoline-3-carboxylate

• ChemBase ID: 805225
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: c1(cc2c(c(c1)Cl)cc(c(n2)C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc2c(Cl)cc(cc2nc1C)Cl
• InChI: InChI=1S/C13H11Cl2NO2/c1-3-18-13(17)9-6-10-11(15)4-8(14)5-12(10)16-7(9)2/h4-6H,3H2,1-2H3
• InChIKey: AYUXKFCXXXXIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-dichloro-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,7-dichloro-2-methylquinoline-3-carboxylate
• Synonyms: 5,7-DICHLORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 948293-72-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8304653
• LogD (pH = 7.4): 3.8306427
• Log P: 3.8306448
• Molar Refractivity: 70.9543 cm^3
• Polarizability: 28.729448 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%