ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 90109
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: [nH]1cc(c(=O)c2cccc(c12)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)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 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-methoxy-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate; Ethyl 1,4-dihydro-8-methoxy-4-oxoquinoline-3-carboxylate; 8-Methoxy-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester; Ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• CAS Number: 71082-34-3; 27568-04-3
• MDL Number: MFCD01829412
• PubChem SID: 162076964
• PubChem CID: 304556

CALCULATED PROPERTIES

• Acid pKa: 5.6864867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9116778
• LogD (pH = 7.4): 0.94711107
• Log P: 2.1155372
• Molar Refractivity: 67.0739 cm^3
• Polarizability: 24.911745 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.47

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%