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

• ChemBase ID: 68040
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1C(CCc2ccccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCc2c(N1)cccc2
• InChI: InChI=1S/C12H15NO2/c1-2-15-12(14)11-8-7-9-5-3-4-6-10(9)13-11/h3-6,11,13H,2,7-8H2,1H3
• InChIKey: VQCZFBAEEZXPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3,4-tetrahydroquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 1,2,3,4-tetrahydroquinoline-2-carboxylate
• Synonyms: Ethyl 1,2,3,4-tetrahydroquinoline-2-carboxylate; 1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 4620-34-2
• MDL Number: MFCD00023885
• PubChem SID: 162033772
• PubChem CID: 338259

CALCULATED PROPERTIES

• Acid pKa: 14.63752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1230958
• LogD (pH = 7.4): 2.1231225
• Log P: 2.1231227
• Molar Refractivity: 59.51 cm^3
• Polarizability: 22.549767 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%