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

• ChemBase ID: 796419
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1cc2c(cc1)CCC(N2)C(=O)OC
• Canonical SMILES: COC(=O)C1CCc2c(N1)cccc2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-5,10,12H,6-7H2,1H3
• InChIKey: ACEPYLDNGYGKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate
• Synonyms: Methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate; 1,2,3,4-Tetrahydro-quinoline-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 40971-35-5; 63430-79-5

CALCULATED PROPERTIES

• Acid pKa: 14.638189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7662879
• LogD (pH = 7.4): 1.7663144
• Log P: 1.7663147
• Molar Refractivity: 54.7614 cm^3
• Polarizability: 20.70936 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%