ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate

• ChemBase ID: 110485
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: CCOC(=O)c1cc(O)c2cccc(OC)c2n1
• Canonical SMILES: CCOC(=O)c1cc(O)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)9-7-10(15)8-5-4-6-11(17-2)12(8)14-9/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: CXMNCVQZLHTTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate
• Synonyms: ETHYL 4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLATE

Database IDs

• PubChem SID: 162106381
• PubChem CID: 521698

CALCULATED PROPERTIES

• Acid pKa: 10.098058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.215795
• LogD (pH = 7.4): 2.2156286
• Log P: 2.215799
• Molar Refractivity: 64.8253 cm^3
• Polarizability: 26.339417 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215216

MP Biomedicals Rare Chemical collection