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

• ChemBase ID: 61888
• Molecular Formular: C12H10INO3
• Molecular Mass: 343.11717
• Monoisotopic Mass: 342.97054119
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2)I
• InChI: InChI=1S/C12H10INO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: NPZATCMFCFASBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-iodo-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 6-iodo-4-oxo-1,4-dihydro-3-quinolinecarboxylate

Database IDs

• MDL Number: MFCD01912284
• PubChem SID: 162027627
• PubChem CID: 719682

CALCULATED PROPERTIES

• Acid pKa: 6.082704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1069217
• LogD (pH = 7.4): 2.1728919
• Log P: 3.202153
• Molar Refractivity: 73.9732 cm^3
• Polarizability: 27.610285 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%