4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
- Product Name
- 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
- CAS No.
- 957208-65-0
- Chemical Name
- 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
- Synonyms
- Etrasimod Impurity 4;4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene;Benzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-;4-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENE(WXG02030)
- CBNumber
- CB12603653
- Molecular Formula
- C13H14ClF3
- Formula Weight
- 262.7
- MOL File
- 957208-65-0.mol
4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene Property
- Boiling point:
- 293.7±35.0 °C(Predicted)
- Density
- 1.226±0.06 g/cm3(Predicted)
- InChI
- InChI=1S/C13H14ClF3/c14-8-9-5-6-11(10-3-1-2-4-10)12(7-9)13(15,16)17/h5-7,10H,1-4,8H2
- InChIKey
- NUFXNFBJDGCADP-UHFFFAOYSA-N
- SMILES
- C1(C2CCCC2)=CC=C(CCl)C=C1C(F)(F)F
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- 957208650
- Product name
- 4-Chloromethyl-1-cyclopentyl-2-trifluoromethyl-benzene
- Packaging
- 250mg
- Price
- $174.9
- Updated
- 2021/12/16
- Product number
- CD12001671
- Product name
- 4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
- Purity
- 97%
- Packaging
- 1g
- Price
- $395
- Updated
- 2021/12/16
- Product number
- 957208650
- Product name
- 4-Chloromethyl-1-cyclopentyl-2-trifluoromethyl-benzene
- Packaging
- 1g
- Price
- $402.99
- Updated
- 2021/12/16
4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene Chemical Properties,Usage,Production
Uses
4-chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene is a precursor of APD334, which is a potent functional antagonist of S1P1 and has a favourable PK/PD profile, producing robust lymphocyte lowering at relatively low plasma concentrations in several preclinical species[1].
Synthesis
A two-step scalable process was developed starting from commercially available and inexpensive starting materials. An iron(III) chloride-catalyzed aryl–alkyl cross-coupling reaction provided the intermediate 1-cyclopentyl-2-(trifluoromethyl)benzene (9), which was converted to the target building block 4-chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene by a direct regioselective chloromethylation reaction with trioxane/thionyl chloride or chlorosulfonic acid in sulfuric acid[2].
References
[1] Daniel J. Buzard*. “Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor.” ACS Medicinal Chemistry Letters 5 12 (2014): 1313–1317.
[2] Dipanjan Sengupta. “An Efficient Scale-Up Process for the Preparation of the APD334 Precursor 4-Chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene.” Organic Process Research Development 19 6 (2015): 618–623.
4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene Preparation Products And Raw materials
Raw materials
Preparation Products
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