6-ethoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 113951
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)C=O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)C=O
• InChI: InChI=1S/C12H11NO3/c1-2-16-10-3-4-11-8(6-10)5-9(7-14)12(15)13-11/h3-7H,2H2,1H3,(H,13,15)
• InChIKey: YBQASFHARVIYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-ethoxy-2-oxo-1H-quinoline-3-carbaldehyde
• Synonyms: 6-Ethoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

Database IDs

• CAS Number: 433975-12-3
• MDL Number: MFCD02227057
• PubChem SID: 162098849
• PubChem CID: 788666

CALCULATED PROPERTIES

• Acid pKa: 13.405494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2249058
• LogD (pH = 7.4): 1.2249055
• Log P: 1.2249058
• Molar Refractivity: 61.6399 cm^3
• Polarizability: 22.43331 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.135

Product Information

• Purity: 95+%