methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate

• ChemBase ID: 42526
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
• InChIKey: HLIJPUALSQELGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2H-isoquinoline-4-carboxylate
• Synonyms: Methyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylate

Database IDs

• CAS Number: 37497-84-0
• MDL Number: MFCD00140352
• PubChem SID: 162047289
• PubChem CID: 641184

CALCULATED PROPERTIES

• Acid pKa: 11.363116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1945438
• LogD (pH = 7.4): 1.1945025
• Log P: 1.1945443
• Molar Refractivity: 54.2041 cm^3
• Polarizability: 20.408253 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261 °C; 259-261°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%