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

• ChemBase ID: 116462
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(C(=O)OCC)(Cc2c(NC1)cccc2)C
• Canonical SMILES: CCOC(=O)C1(C)CNc2c(C1)cccc2
• InChI: InChI=1S/C13H17NO2/c1-3-16-12(15)13(2)8-10-6-4-5-7-11(10)14-9-13/h4-7,14H,3,8-9H2,1-2H3
• InChIKey: CBGPRWHIGZYREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653016
• PubChem SID: 162101894
• PubChem CID: 45496478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3522036
• LogD (pH = 7.4): 2.3676488
• Log P: 2.3678493
• Molar Refractivity: 64.267 cm^3
• Polarizability: 24.391464 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.87

Product Information

• Purity: 95+%