ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate

• ChemBase ID: 815687
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1(cc2c(cc1)c(c(c(n2)C)C(=O)OCC)O)Cl
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)11-7(2)15-10-6-8(14)4-5-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: DGWOEPLHTLXEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
• Synonyms: ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 50593-26-5

CALCULATED PROPERTIES

• Acid pKa: 10.59235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5729847
• LogD (pH = 7.4): 3.5727608
• Log P: 3.573035
• Molar Refractivity: 68.1304 cm^3
• Polarizability: 27.45249 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%