ethyl 8-cyano-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 41845
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)OCC)O)C#N
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2C#N
• InChI: InChI=1S/C13H10N2O3/c1-2-18-13(17)10-7-15-11-8(6-14)4-3-5-9(11)12(10)16/h3-5,7H,2H2,1H3,(H,15,16)
• InChIKey: IOXBKBFKCYONPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-cyano-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-cyano-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 8-cyano-4-hydroxy-3-quinolinecarboxylate

Database IDs

• CAS Number: 77156-79-7
• MDL Number: MFCD00173411
• PubChem SID: 162046608
• PubChem CID: 4303836

CALCULATED PROPERTIES

• Acid pKa: 9.032388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.69359
• LogD (pH = 7.4): 2.683945
• Log P: 2.6937163
• Molar Refractivity: 64.4557 cm^3
• Polarizability: 25.648603 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 238 °C; 235-238°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%