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

• ChemBase ID: 116464
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C1(C(=O)OCC)(Cc2c(NC1)cccc2)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CNc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-2-22-18(21)19(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)20-14-19/h3-11,20H,2,12-14H2,1H3
• InChIKey: CRNMYCZNRJXTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631737
• PubChem SID: 162101673
• PubChem CID: 45496480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9319646
• LogD (pH = 7.4): 3.9460397
• Log P: 3.946222
• Molar Refractivity: 88.963 cm^3
• Polarizability: 33.999683 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.233

Product Information

• Purity: 95+%