ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 90108
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: [nH]1cc(c(=O)c2cc(ccc12)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: VNGGYIBIGOOVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-6-methoxyquinoline-3-carboxylate; Ethyl 1,4-dihydro-6-methoxy-4-oxoquinoline-3-carboxylate

Database IDs

• CAS Number: 77156-78-6
• MDL Number: MFCD00844092
• PubChem SID: 162076963
• PubChem CID: 228284

CALCULATED PROPERTIES

• Acid pKa: 6.030567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0096874
• LogD (pH = 7.4): 1.0636946
• Log P: 2.1155372
• Molar Refractivity: 67.0739 cm^3
• Polarizability: 24.910133 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant