ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate

• ChemBase ID: 90102
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: n1cc(c(c2ccc(c(c12)C)Cl)O)C(=O)OCC
• Canonical SMILES: Cc1c(Cl)ccc2c1ncc(c2O)C(=O)OCC
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)9-6-15-11-7(2)10(14)5-4-8(11)12(9)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: HOKMOQAMIGSWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• Synonyms: Ethyl 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylate; 7-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

Database IDs

• CAS Number: 5350-94-7
• MDL Number: MFCD00173377
• PubChem SID: 162076957
• PubChem CID: 219161

CALCULATED PROPERTIES

• Acid pKa: 10.765119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9550714
• LogD (pH = 7.4): 3.9549024
• Log P: 3.9550862
• Molar Refractivity: 68.5801 cm^3
• Polarizability: 27.453892 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%