ethyl 5-chloro-4-hydroxy-8-methylquinoline-3-carboxylate

• ChemBase ID: 816224
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1c(c2c(c(c1)Cl)c(c(cn2)C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(Cl)ccc2C
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)8-6-15-11-7(2)4-5-9(14)10(11)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: WTKGYGUNJMKMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• Synonyms: 5-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 351893-52-2

CALCULATED PROPERTIES

• Acid pKa: 10.312769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9550636
• LogD (pH = 7.4): 3.954567
• Log P: 3.9550862
• Molar Refractivity: 68.5801 cm^3
• Polarizability: 27.462471 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%