ethyl 2-[(1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate

• ChemBase ID: 115444
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c12c(c(=O)[nH]cc2)cccc1OC(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(Oc1cccc2c1cc[nH]c2=O)C
• InChI: InChI=1S/C14H15NO4/c1-3-18-14(17)9(2)19-12-6-4-5-11-10(12)7-8-15-13(11)16/h4-9H,3H2,1-2H3,(H,15,16)
• InChIKey: OFKNWTOGWPUNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986536
• PubChem SID: 162100415
• PubChem CID: 23640010

CALCULATED PROPERTIES

• Acid pKa: 12.663181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.716008
• LogD (pH = 7.4): 1.7160059
• Log P: 1.7160081
• Molar Refractivity: 69.9952 cm^3
• Polarizability: 26.62447 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.90274

Product Information

• Purity: 95+%