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

• ChemBase ID: 804774
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1cc2c(cc1)c(c(c(n2)C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C13H12ClNO2/c1-3-17-13(16)11-8(2)15-10-7-5-4-6-9(10)12(11)14/h4-7H,3H2,1-2H3
• InChIKey: UASKCSYIRXPZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50593-70-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2253556
• LogD (pH = 7.4): 3.2265844
• Log P: 3.2266002
• Molar Refractivity: 66.1495 cm^3
• Polarizability: 26.863663 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%