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

• ChemBase ID: 234819
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(nc2c(c1C)cccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)nc2c(c1C)cccc2
• InChI: InChI=1S/C13H12ClNO2/c1-3-17-13(16)11-8(2)9-6-4-5-7-10(9)15-12(11)14/h4-7H,3H2,1-2H3
• InChIKey: ZRGLNYFWXYUXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-methylquinoline-3-carboxylate
• Synonyms: ethyl 2-chloro-4-methylquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD22056321
• PubChem SID: 164290729
• PubChem CID: 22987170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.828826
• LogD (pH = 7.4): 3.8288286
• Log P: 3.8288286
• Molar Refractivity: 67.6605 cm^3
• Polarizability: 26.914278 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%