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

• ChemBase ID: 804770
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1cc2c(cc1)c(c(c(n2)C(=O)OCC)C)O
• Canonical SMILES: CCOC(=O)c1nc2ccccc2c(c1C)O
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)11-8(2)12(15)9-6-4-5-7-10(9)14-11/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: RJWLKJVVXOEFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-3-methylquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-3-methylquinoline-2-carboxylate
• Synonyms: ETHYL 4-HYDROXY-3-METHYLQUINOLINE-2-CARBOXYLATE

Database IDs

• CAS Number: 219949-95-8

CALCULATED PROPERTIES

• Acid pKa: 10.360815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8868072
• LogD (pH = 7.4): 2.886424
• Log P: 2.8868918
• Molar Refractivity: 63.4033 cm^3
• Polarizability: 25.5802 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%