ethyl 4-hydroxy-2-methylquinoline-6-carboxylate

• ChemBase ID: 816098
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1cc2c(cc1C(=O)OCC)c(cc(n2)C)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)9-4-5-11-10(7-9)12(15)6-8(2)14-11/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: ZBJWZYUUWDUKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-methylquinoline-6-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-methylquinoline-6-carboxylate
• Synonyms: 4-HYDROXY-2-METHYLQUINOLINE-6-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 300590-94-7

CALCULATED PROPERTIES

• Acid pKa: 10.11249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3180606
• LogD (pH = 7.4): 2.3181515
• Log P: 2.3189902
• Molar Refractivity: 63.3256 cm^3
• Polarizability: 25.569075 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%