2-(2-Heptynylthio)phenol Acetate

Base Information

Chemical Name:2-(2-Heptynylthio)phenol Acetate
CAS No.:209125-28-0
Molecular Formula:C₁₅H₁₈O₂S
Molecular Weight:262.373
Hs Code.:
UNII:GNC4EUY582
DSSTox Substance ID:DTXSID40175069
Nikkaji Number:J965.867J
Wikidata:Q83045307
Pharos Ligand ID:1KY1JKMLHLQZ
ChEMBL ID:CHEMBL345018
Mol file:209125-28-0.mol

Synonyms:APHS;N'-(3-aminopropyl)homospermidine

Suppliers and Price of 2-(2-Heptynylthio)phenol Acetate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
2-(2-Heptynylthio)phenolAcetate
100mg
$ 990.00

Medical Isotopes, Inc.
2-(2-Heptynylthio)-phenolAcetate
50 mg
$ 2000.00

Total 6 raw suppliers

Chemical Property of 2-(2-Heptynylthio)phenol Acetate

Chemical Property:

Vapor Pressure:1.82E-05mmHg at 25°C
Boiling Point:363.3°Cat760mmHg
Flash Point:165.7°C
PSA：51.60000
Density:1.1g/cm³
LogP:3.51880
Storage Temp.:Refrigerator
Solubility.:Chloroform (Slightly), Methanol (Slightly)
XLogP3:4.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:262.10275099
Heavy Atom Count:18
Complexity:313

Purity/Quality:

97% ^*data from raw suppliers

2-(2-Heptynylthio)phenolAcetate ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCC#CCSC1=CC=CC=C1OC(=O)C
Uses An 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.

Technology Process of 2-(2-Heptynylthio)phenol Acetate

There total 3 articles about 2-(2-Heptynylthio)phenol Acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

: 108-24-7
acetic anhydride

: 210350-98-4
2-hydroxyphenyl hept-2-ynyl sulfide

: 209125-28-0
o-(acetoxy)phenyl hept-2-ynyl sulfide

Guidance literature:: With pyridine; In dichloromethane; for 6h; Ambient temperature;
DOI:10.1021/jm980303s

Reference yield:

: 18495-26-6
1-bromo-2-heptyne

: 209125-28-0
o-(acetoxy)phenyl hept-2-ynyl sulfide

Guidance literature:: Multi-step reaction with 2 steps

1: 71 percent / KHCO₃ / dimethylformamide / Ambient temperature

2: 92 percent / pyridine / CH₂Cl₂ / 6 h / Ambient temperature

With pyridine; potassium hydrogencarbonate; In dichloromethane; N,N-dimethyl-formamide;
DOI:10.1021/jm980303s

Reference yield:

: 1002-36-4
hep-2-yn-1-ol

: 209125-28-0
o-(acetoxy)phenyl hept-2-ynyl sulfide

Guidance literature:: Multi-step reaction with 3 steps

1: 71 percent / CBr₄, Ph₃P, pyridine / tetrahydrofuran / 4 h / Ambient temperature

2: 71 percent / KHCO₃ / dimethylformamide / Ambient temperature

3: 92 percent / pyridine / CH₂Cl₂ / 6 h / Ambient temperature

With pyridine; carbon tetrabromide; potassium hydrogencarbonate; triphenylphosphine; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1021/jm980303s