ethyl 3-ethyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 116463
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)OCC)(Cc2c(NC1)cccc2)CC
• Canonical SMILES: CCOC(=O)C1(CC)CNc2c(C1)cccc2
• InChI: InChI=1S/C14H19NO2/c1-3-14(13(16)17-4-2)9-11-7-5-6-8-12(11)15-10-14/h5-8,15H,3-4,9-10H2,1-2H3
• InChIKey: DAOOBNIUYYKECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 3-ethyl-2,4-dihydro-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 3-ethyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate

Database IDs

• MDL Number: MFCD16653017
• PubChem SID: 162101534
• PubChem CID: 45496479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7946434
• LogD (pH = 7.4): 2.8121896
• Log P: 2.812418
• Molar Refractivity: 68.868 cm^3
• Polarizability: 26.233498 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.312

Product Information

• Purity: 95+%