methyl 2-[(1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]acetate

• ChemBase ID: 118573
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(=O)c2c(c(OCC(=O)OC)ccc2)cc[nH]1
• Canonical SMILES: COC(=O)COc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C12H11NO4/c1-16-11(14)7-17-10-4-2-3-9-8(10)5-6-13-12(9)15/h2-6H,7H2,1H3,(H,13,15)
• InChIKey: NDBLWHBRHWWKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetate
• Synonyms: methyl [(1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]acetate

Database IDs

• MDL Number: MFCD11990418
• PubChem SID: 162098669
• PubChem CID: 33680320

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.7904358
• LogD (pH = 7.4): 0.7904337
• Log P: 0.79043585
• Molar Refractivity: 60.7527 cm^3
• Polarizability: 22.961344 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.663493
• H Acceptors: 3

PROPERTIES

Physical Property

• Partition Coefficient: 1.09974

Product Information

• Purity: 95+%