2-ethoxyquinoline-3-carbaldehyde

• ChemBase ID: 30868
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c(c(cc2c1cccc2)C=O)OCC
• Canonical SMILES: CCOc1nc2ccccc2cc1C=O
• InChI: InChI=1S/C12H11NO2/c1-2-15-12-10(8-14)7-9-5-3-4-6-11(9)13-12/h3-8H,2H2,1H3
• InChIKey: CESLWPRTYCZPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-ethoxyquinoline-3-carbaldehyde
• Synonyms: 2-Ethoxy-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD04625432
• PubChem SID: 160994175
• PubChem CID: 2404988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6369674
• LogD (pH = 7.4): 2.6369967
• Log P: 2.636997
• Molar Refractivity: 58.0886 cm^3
• Polarizability: 23.217329 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false