Basic information
- CAS
209125-28-0- Standard SMILES
CCCCC#CCSc1ccccc1OC(C)=O- InChIKey
GXMBHQRROXQUJS-UHFFFAOYSA-N- Molecular formula
- C15H18O2S
- Average molar mass
- 262.4 g/mol
- Monoisotopic mass
- 262.10275099
Overview
(2-hept-2-ynylsulfanylphenyl) acetate is a non-steroidal anti-inflammatory drug.
Names & identifiers
- Preferred name
- 2-(2-Heptynylthio)-phenol acetate
- IUPAC
- (2-hept-2-ynylsulfanylphenyl) acetate
- English name
- APHS
- Molecular formula
- C15H18O2S
- Molecular weight
- 262.37
Names & synonyms
aphs209125-28-02-(2-Heptynylthio)-phenol AcetateGNC4EUY582RefChem:10608742-(2-Heptynylthio)phenol Acetate(2-hept-2-ynylsulfanylphenyl) acetatePhenol, 2-(2-heptyn-1-ylthio)-, 1-acetatePhenol, 2-(2-heptynylthio)-, acetateCHEMBL345018o-(Acetophenyl)hept-2-ynyl sulphide2-(HEPT-2-YN-1-YLSULFANYL)PHENYL ACETATE
Show more names
Aids081123Aids-081123PHENOL 2-(2-HEPTYNYLTHIO)-ACETATEo-(Acetoxyphenyl)hept-2-ynyl sulphide
UNII-GNC4EUY582Acetic acid 2-hept-2-ynylsulfanyl-phenyl esterorb1739554SCHEMBL3842943SCHEMBL29362269DTXSID40175069CHEBI:232352BDBM50068160
Database identifiers
- CAS
209125-28-0- PubChem CID
- 2211
- DTXSID
DTXSID40175069- ChEMBL
CHEMBL345018- ChEBI
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Boiling point
- 363.286 · 363.286±27.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.103 · 1.103±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil.
- color
- Clear Colorless to Light Yellow
- FDA UNII
- 4 EUY582 · GNC4EUY582
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H319-H336
- Precautionary statements
- 210 · P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501
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
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H225-H319-H336
- Precautionary statements
- P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501
Chemistry & industry
Applications
UsesAn O-acetyl, S-alkyl thio ether of 2-thio phenol. It is a potent inhibitor of both COX-1 and COX-2, with IC50 values of 17 and 0.8uM for human recombinant COX-1 and COX-2 respectively. APHS exhibits 20-fold selectivity toward the inhibition of COX-2, yet it is still more potent than aspirin in the inhibition of COX-1.
Suppliers11 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
ChemeGen 中国18818260767 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海琼燕医药科技有限公司086-021-15821262312 15821262312 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
SHANGHAI YOUNG-CHEM CHEMICAL CO., LTD.13817489192 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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