ethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate

• ChemBase ID: 237752
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(c1cc2c(NCCC2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C12H15NO2/c1-2-15-12(14)10-5-6-11-9(8-10)4-3-7-13-11/h5-6,8,13H,2-4,7H2,1H3
• InChIKey: LKGHZFXEHLTUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
• IUPAC Traditional name: ethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
• Synonyms: ethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate

Database IDs

• MDL Number: MFCD11180960
• PubChem SID: 164293662
• PubChem CID: 13951736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2872884
• LogD (pH = 7.4): 2.2907221
• Log P: 2.290766
• Molar Refractivity: 60.9363 cm^3
• Polarizability: 22.444252 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%