methyl 1-oxo-1,2,3,4-tetrahydroisoquinoline-5-carboxylate

• ChemBase ID: 800494
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1cc2c(c(c1)C(=O)OC)CCNC2=O
• Canonical SMILES: COC(=O)c1cccc2c1CCNC2=O
• InChI: InChI=1S/C11H11NO3/c1-15-11(14)9-4-2-3-8-7(9)5-6-12-10(8)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: GSWJOSIENRJOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
• IUPAC Traditional name: methyl 1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate
• Synonyms: METHYL 1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-5-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 14.024912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0909275
• LogD (pH = 7.4): 1.0909276
• Log P: 1.0909276
• Molar Refractivity: 55.368 cm^3
• Polarizability: 20.563187 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%