5-(2-oxo-2-phenylethoxy)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 154917
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1ccc(cc1)C(=O)COc1cccc2c1cc[nH]c2=O
• Canonical SMILES: O=C(c1ccccc1)COc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
• InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-oxo-2-phenylethoxy)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-(2-oxo-2-phenylethoxy)-2H-isoquinolin-1-one
• Synonyms: 5-(2-oxo-2-phenylethoxy)-1(2H)-Isoquinolinone; UPF-1069; UPF 1069

Database IDs

• CAS Number: 1048371-03-4
• MDL Number: MFCD14051631
• PubChem SID: 162249055
• PubChem CID: 25015515

CALCULATED PROPERTIES

• Acid pKa: 12.663639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3987808
• LogD (pH = 7.4): 2.3987787
• Log P: 2.3987808
• Molar Refractivity: 79.8007 cm^3
• Polarizability: 29.948202 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: PARP

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C17H13NO3

DETAILS

Sigma Aldrich - U6010

Biochem/physiol Actions
UPF-1069 is a PARP inhibitor with modest selectivity for PARP-2 (0.3 uM) over PARP-2 (8.0 uM).