methyl 1,2,3,4-tetrahydroquinoline-7-carboxylate

• ChemBase ID: 799375
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(cc2c(cc1)CCCN2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)NCCC2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)9-5-4-8-3-2-6-12-10(8)7-9/h4-5,7,12H,2-3,6H2,1H3
• InChIKey: BDMQUHKEECRIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-7-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-7-carboxylate
• Synonyms: methyl 1,2,3,4-tetrahydroquinoline-7-carboxylate

Database IDs

• CAS Number: 597562-79-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9208857
• LogD (pH = 7.4): 1.933791
• Log P: 1.933958
• Molar Refractivity: 56.1877 cm^3
• Polarizability: 20.605148 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%