325850-81-5
Product Name:
2-[3-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylsulfanyl]-benzoic acid
Formula:
C22H17NO4S
Synonyms:
2-[[3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]thio]-benzoic acid
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SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Environment GHS09 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P273:Avoid release to the environment. P391:Collect spillage. Hazardous to the aquatic environment P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 391.4 g/mol |
|---|---|
| XLogP3 | 4.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 391.08782920 g/mol |
| Monoisotopic Mass | 391.08782920 g/mol |
| Topological Polar Surface Area | 100 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 594 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
GRI977143 is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has a role as a G-protein-coupled receptor agonist and an apoptosis inhibitor. It is a benzoisoquinoline, an aryl sulfide and a member of benzoic acids.