5-hydroxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 171991
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1[nH]c(=O)c2c(c1)c(ccc2)O
• Canonical SMILES: Oc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
• InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-hydroxy-1(2H)-isoquinolinone
• Synonyms: 5-Hydroxy-isoquinolinone; 1,5-Dihydroxyisoquinoline; NSC 65585; 1,5-Isoquinolinediol

Database IDs

• CAS Number: 5154-02-9
• PubChem SID: 164227901
• PubChem CID: 1340

CALCULATED PROPERTIES

• Acid pKa: 8.715941
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0204021
• LogD (pH = 7.4): 1.000312
• Log P: 1.0206645
• Molar Refractivity: 45.4167 cm^3
• Polarizability: 16.556543 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I917950

Reagent used in the preparation of PARP inhibitor.

REFERENCES

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Dalaklioglu, S., et al.: Toxicol. Lett., 192, 91 (2009)