methyl 1-oxo-1,2-dihydroisoquinoline-5-carboxylate

• ChemBase ID: 802849
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1cc2c(c(c1)C(=O)OC)cc[nH]c2=O
• Canonical SMILES: COC(=O)c1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-3-8-7(9)5-6-12-10(8)13/h2-6H,1H3,(H,12,13)
• InChIKey: TYWKOYUCGGZKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-1,2-dihydroisoquinoline-5-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2H-isoquinoline-5-carboxylate
• Synonyms: METHYL 1-OXO-1,2-DIHYDROISOQUINOLINE-5-CARBOXYLATE

Database IDs

• CAS Number: 91137-50-7

CALCULATED PROPERTIES

• Acid pKa: 12.689942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3277067
• LogD (pH = 7.4): 1.3277047
• Log P: 1.3277067
• Molar Refractivity: 55.4611 cm^3
• Polarizability: 20.389393 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%