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

• ChemBase ID: 813538
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1cc2c(cc1)c(c(c(n2)C)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)11-8(2)14-10-7-5-4-6-9(10)12(11)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: PHRRSYMXOIKRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-methylquinoline-3-carboxylate
• Synonyms: 4-HYDROXY-2-METHYL-QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 73987-39-0

CALCULATED PROPERTIES

• Acid pKa: 10.646322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.968749
• LogD (pH = 7.4): 2.9687421
• Log P: 2.9689903
• Molar Refractivity: 63.3256 cm^3
• Polarizability: 25.575026 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%