5-Benzoyloxy-1(2H)-isoquinolinone
Basic information
- CAS
370872-09-6- Standard SMILES
O=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1- InChIKey
FFWUPFYTTMMSTH-UHFFFAOYSA-N- Molecular formula
- C16H11NO3
- Average molar mass
- 265.26 g/mol
- Monoisotopic mass
- 265.07389321
Names & identifiers
- Preferred name
- 5-Benzoyloxy-1(2H)-isoquinolinone
- IUPAC
- (1-oxo-2H-isoquinolin-5-yl) benzoate
- English name
- 5-Benzoyloxy-1(2H)-isoquinolinone
- Molecular formula
- C16H11NO3
- Molecular weight
- 265.26
Names & synonyms
370872-09-65-BENZOYLOXY-1(2H)-ISOQUINOLINONE(1-oxo-2H-isoquinolin-5-yl) benzoate1-hydroxyisoquinolin-5-yl benzoate1-oxo-1,2-dihydroisoquinolin-5-yl benzoateUPF-1035SMR000038018MLS000042777CHEMBL1584950one; Benzoic Acid 1-Hydroxyisoquinolin-5-yl Ester;5-(Benzoyloxy)-1(2H)-isoquinolinone5-(Benzoyloxy)-1(2H)-isoquinolinone; 5-Benzoyloxy-3,4-dihydro-isoquinolinon-1(2H)-
Show more names
UPF 1035PARP Inhibitor XV, UPF-10355-benzoyloxyisoquinolin-1-one5-Benzoyloxy-3,4-dihydro-isoquinolinon-1(2H)- one
1(2H)-Isoquinolinone, 5-(benzoyloxy)-Benzoic Acid 1-Hydroxyisoquinolin-5-yl EsterOprea1_378968Oprea1_6647515-Benzoyloxy-3,4-dihydro-isoquinolinon-1(2H)-oneSCHEMBL869572cid_659976orb3133189
Database identifiers
- CAS
370872-09-6- PubChem CID
- 659976
- DTXSID
DTXSID20349766- ChEMBL
CHEMBL1584950
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 412
Physicochemical properties
- Melting point
- 234 · 234-236°C
- Boiling point
- 575.7 · 575.7±50.0 °C(Predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- pka
- 12.13 · 12.13±0.20(Predicted)
- form
- Solid
- color
- Off-White to Light Pink-Orange
- 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
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA isoquinolinone derivative as PARP-1/PARP-2 inhibitors.
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Related reactions
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Compound notes
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