Indobufen
Basic information
- CAS
63610-08-2- Standard SMILES
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1- InChIKey
AYDXAULLCROVIT-UHFFFAOYSA-N- Molecular formula
- C18H17NO3
- Average molar mass
- 295.3 g/mol
- Monoisotopic mass
- 295.1208434
Overview
Indobufen is a member of isoindoles.
Names & identifiers
- Preferred name
- Indobufen
- IUPAC
- 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
- English name
- Indobufen
- Molecular formula
- C18H17NO3
- Molecular weight
- 295.34
Names & synonyms
Indobufen63610-08-2IbustrinIndobufeneIndobufenumK-3920DTXSID70577892-(4-(1-Oxo-2-isoindolinyl)phenyl)butyric acid6T9949G4LZBenzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-DTXCID8031578K-2930
Show more names
2-(4-(1-oxoisoindolin-2-yl)phenyl)butanoic acidd-INBK 2930INDOBNFENlndobufend-IndobufenIndobuprofen
1-Oxo-2-(p-((alpha-ethyl)carboxymethyl)phenyl)isoindoline2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]butanoic acid4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethylbenzeneacetic acid2-(4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl)butanoic acidRefChem:148170B01AC104-(1,3-dihydro-1-oxo-2H-isoindol-2-yl) alpha-ethylbenzeneacetic acid264-364-4
Database identifiers
- CAS
63610-08-2- PubChem CID
- 107641
- DTXSID
DTXSID7057789- ChEMBL
CHEMBL1765292- ChEBI
CHEBI:135239- UNII
- 6T9949G4LZ
- EC Number
- 264-364-4
- Nikkaji
- J22.621A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Melting point
- 182 · 182-184°
- Boiling point
- 518.1 · 518.1±50.0 °C(Predicted)
- Density
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.39 · 4.39±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
- InChIKey
- AYDXAULLCROVIT-UHFFFAOYSA-N
- SMILES
- O=C1C2C=CC=CC=2CN1C1C=CC(C(CC)C(=O)O)=CC=1
- CAS DataBase Reference
- 63610 · 63610-08-2(CAS DataBase Reference)
- FDA UNII
- 6 T9949G4LZ · 6T9949G4LZ
- ATC code
- 1 AC10 · B01AC10
- EPA Substance Registry System
- 4 · Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-.alpha.-ethyl- (63610-08-2)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 32 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
B - Blood and blood forming organs
QB - Blood and blood forming organs
MeSH Pharmacological Classification
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
Applications
DescriptionIndobufen is a platelet aggregation inhibitor related to the antiinflammatory agent indoprofen. It has shown clinical efficacy in peripheral artery disease, in prevention of deep vein thrombosis after myocardial infarction, and in blocking excercise-induced increase in platelet aggregation in angina patients.
UsesIndobufen is a platelet aggregation inhibitor. Indobufen is the anticoagulant drug and platelet aggregation inhibitor, which has anti-inflammatory analgesic effect. Indobufen is used as an antithrombotic.
Upstream & downstream products
Upstream raw materials
Additional notes
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…