6-ethoxy-2-hydroxyquinoline-3-carbaldehyde

• ChemBase ID: 143659
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: CCOc1ccc2c(c1)cc(c(n2)O)C=O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)O)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-hydroxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-ethoxy-2-hydroxyquinoline-3-carbaldehyde
• Synonyms: 6-Ethoxy-2-hydroxyquinoline-3-carbaldehyde; 6-ethoxy-2-hydroxyquinoline-3-carbaldehyde

Database IDs

• CAS Number: 433975-12-3
• MDL Number: MFCD03198074
• PubChem SID: 162237876
• PubChem CID: 788666

CALCULATED PROPERTIES

• Acid pKa: 10.661104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9834166
• LogD (pH = 7.4): 2.9831967
• Log P: 2.9834318
• Molar Refractivity: 60.0695 cm^3
• Polarizability: 23.801027 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - CBR00343

Other Notes
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