ethyl quinoline-6-carboxylate

• ChemBase ID: 69165
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1cccc2cc(ccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)10-5-6-11-9(8-10)4-3-7-13-11/h3-8H,2H2,1H3
• InChIKey: SVHHAAQTOHCWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl quinoline-6-carboxylate
• IUPAC Traditional name: ethyl quinoline-6-carboxylate
• Synonyms: Ethyl quinoline-6-carboxylate

Database IDs

• CAS Number: 73987-38-9
• MDL Number: MFCD00047612
• PubChem SID: 162034894
• PubChem CID: 94670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4817595
• LogD (pH = 7.4): 2.4910653
• Log P: 2.4911854
• Molar Refractivity: 56.7532 cm^3
• Polarizability: 23.219591 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

Product Information

• Purity: 95+%