ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate

• ChemBase ID: 815944
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1c(c2c(cc1Cl)c(c(cn2)C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2C)Cl
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)10-6-15-11-7(2)4-8(14)5-9(11)12(10)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: DDTMBADUIBZXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• Synonyms: 6-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

Database IDs

• CAS Number: 228728-86-7

CALCULATED PROPERTIES

• Acid pKa: 10.592175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9550745
• LogD (pH = 7.4): 3.954813
• Log P: 3.9550862
• Molar Refractivity: 68.5801 cm^3
• Polarizability: 27.447285 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%