ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate

• ChemBase ID: 119881
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(c(c2c(nc1)c(OC)ccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)9-7-14-11-8(12(9)15)5-4-6-10(11)17-2/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: HCYNWEIHLHVPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate
• Synonyms: ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 27568-04-3
• MDL Number: MFCD01829412
• PubChem SID: 162108099
• PubChem CID: 304556

CALCULATED PROPERTIES

• Acid pKa: 10.73402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6799426
• LogD (pH = 7.4): 2.6797519
• Log P: 2.6799488
• Molar Refractivity: 65.1973 cm^3
• Polarizability: 26.335487 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds