(2-Amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone

Base Information

• Chemical Name: (2-Amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone
• CAS No.: 132861-87-1
• Molecular Formula: C₁₄H₁₂F₃NOS
• Molecular Weight: 299.317
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00157821
• Nikkaji Number: J370.449A
• Wikidata: Q83025981
• Pharos Ligand ID: 5CZ7KV3YWF1F
• ChEMBL ID: CHEMBL59532
• Mol file: 132861-87-1.mol

Synonyms:(2-amino-4,5-dimethyl-3-thienyl)-(3-(trifluoromethyl)phenyl)methanone;PD 81723;PD-81,723

Chemical Property of (2-Amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone

Chemical Property:

• Vapor Pressure: 5.48E-07mmHg at 25°C
• Melting Point: 100-104 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 411.7°C at 760 mmHg
• PKA: -1.36±0.13(Predicted)
• Flash Point: 202.8°C
• PSA: 71.33000
• Density: 1.328g/cm³
• LogP: 4.77810
• Storage Temp.: −20°C
• Solubility.: DMSO: ~13 mg/mL
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 299.05916967
• Heavy Atom Count: 20
• Complexity: 374

Purity/Quality:

98%min ^*data from raw suppliers

PD 81723 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(SC(=C1C(=O)C2=CC(=CC=C2)C(F)(F)F)N)C
• Uses: PD 81,723 is an allosteric potentiator that increases the functional effects of adenosine and adenosine analogs.

Technology Process of (2-Amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone

There total 11 articles about (2-Amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone 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: 78.0%

→ PD 81723 (132861-87-1)

Guidance literature:

Reference yield: 45.0%

C14H11ClF3NO → 4,5-dimethyl-2-(3-(trifluoromethyl)phenyl)thiophene-3-carbonitrile (1190954-48-3) + PD 81723 (132861-87-1)

Guidance literature:

C₁₄H₁₁ClF₃NO; With sodium hydrogen sulfide; In ethanol; at -78 - 10 ℃;

With hydrogenchloride; water; In ethanol; dichloromethane;

DOI:10.1071/CH09004

Reference yield: 12.0%

3-trifluoromethylbenzoylacetonitrile (27328-86-5) + butanone (78-93-3) → PD 81723 (132861-87-1)

Guidance literature:

With morpholine; sulfur; In ethanol; for 3h; Reflux;

DOI:10.1071/CH09004

upstream raw materials:

2,3-dimethylthiophene

3-methyl-2-thiophenecarboxaldehdye

(4,5-dimethyl-2-thienyl)(methyl)methanone

3-(Trifluoromethyl)benzoyl chloride

Refernces

• 1、 Tranberg, C. Elisabet,Zickgraf, Andrea,Giunta, Brian N.,Luetjens, Henning,Figler, Heidi,Murphree, Lauren J.,Falke, Ruediger,Fleischer, Holger,Linden, Joel,Scammells, Peter J.,Olsson, Ray A.. "2-Amino-3-aroyl-4,5-alkylthiophenes: Agonist allosteric enhancers at human a1 adenosine receptors". . p. 382 - 389. Retrieved 2007/10/03.
• 2、 -. "THIOPHENES USEFUL FOR MODULATING THE ADENOSINE RECEPTOR". . . Retrieved 2008/06/13.