ethyl 4-chloro-3-methylquinoline-2-carboxylate

• ChemBase ID: 804771
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1cc2c(cc1)c(c(c(n2)C(=O)OCC)C)Cl
• Canonical SMILES: CCOC(=O)c1nc2ccccc2c(c1C)Cl
• InChI: InChI=1S/C13H12ClNO2/c1-3-17-13(16)12-8(2)11(14)9-6-4-5-7-10(9)15-12/h4-7H,3H2,1-2H3
• InChIKey: FMGOVXIDFZOALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-3-methylquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-3-methylquinoline-2-carboxylate
• Synonyms: ETHYL 4-CHLORO-3-METHYLQUINOLINE-2-CARBOXYLATE

Database IDs

• CAS Number: 24782-23-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7944865
• LogD (pH = 7.4): 3.7945015
• Log P: 3.7945018
• Molar Refractivity: 66.2272 cm^3
• Polarizability: 26.851112 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%