1-oxo-1,2-dihydroisoquinolin-5-yl benzoate

• ChemBase ID: 161303
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1[nH]c(=O)c2c(c1)c(ccc2)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
• InChIKey: FFWUPFYTTMMSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2-dihydroisoquinolin-5-yl benzoate
• IUPAC Traditional name: 1-oxo-2H-isoquinolin-5-yl benzoate
• Synonyms: 5-(Benzoyloxy)-1(2H)-isoquinolinone; 5-Benzoyloxy-3,4-dihydro-isoquinolinon-1(2H)-one; Benzoic Acid 1-Hydroxyisoquinolin-5-yl Ester; 5-Benzoyloxy-1(2H)-isoquinolinone

Database IDs

• CAS Number: 370872-09-6
• PubChem SID: 162255438
• PubChem CID: 659976

CALCULATED PROPERTIES

• Acid pKa: 12.6546335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.985665
• LogD (pH = 7.4): 2.985663
• Log P: 2.985665
• Molar Refractivity: 75.2387 cm^3
• Polarizability: 28.095287 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 234-236°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B208300

A isoquinolinone derivative as PARP-1/PARP-2 inhibitors.

REFERENCES

• Pellicciari, R., et al.: ChemMedChem., 3, 914 (2008)