methyl 1-oxo-1,2-dihydroisoquinoline-3-carboxylate

• ChemBase ID: 274822
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [nH]1c(cc2c(c1=O)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-6-7-4-2-3-5-8(7)10(13)12-9/h2-6H,1H3,(H,12,13)
• InChIKey: DPYAPCOWWDVERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-1,2-dihydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2H-isoquinoline-3-carboxylate
• Synonyms: methyl 1-oxo-1,2-dihydroisoquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD10655727
• PubChem SID: 164330732
• PubChem CID: 641183

CALCULATED PROPERTIES

• Acid pKa: 9.037886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3309721
• LogD (pH = 7.4): 1.322338
• Log P: 1.3310837
• Molar Refractivity: 55.5102 cm^3
• Polarizability: 20.414352 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%