CAS No.94055-76-2,Suplatast tosilate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	94055-76-2
Name:	Suplatast tosilate
Article Data:	4

Formula:	C₂₃H₃₃NO₇S₂
Molecular Weight:	499.65
Synonyms:	Sulfonium,[3-[[4-(3-ethoxy-2-hydroxypropoxy) phenyl]amino]-3-oxopropyl]dimethyl-,salt with 4-methylbenzenesulfonic acid (1:1);Suplatast tosylate;(+-)-(2-((p-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate;Tosilato de suplatast [INN-Spanish];IPD-1151T;Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1);2-[[4-(3-ethoxy-2-hydroxy-propoxy)phenyl]carbamoyl]ethyl-dimethyl-sulfanium; 4-methylbenzenesulfonate;(+-)-(2-(4-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyldimethylsulfonium p-tosylate;Ipd 1151T (TN);Ipd 1151T;
Melting Point:	84-87 °C
Appearance:	white or off-white crystals
PSA:	158.67000
LogP:	3.72220

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Specification

The IUPAC name of Suplatast tosilate is [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium; 4-methylbenzenesulfonate. With the CAS registry number 94055-76-2, it is also named as (+-)-(2-((p-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate; Tosilate de suplatast.

The other characteristics of this product can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 11; (4)Rotatable Bond Count: 10; (5)Tautomer Count: 2; (6)Exact Mass: 499.169844; (7)MonoIsotopic Mass: 499.169844; (8)Topological Polar Surface Area: 134; (9)Heavy Atom Count: 33; (10)Complexity: 500; (11)Undefined Atom StereoCenter Count: 1; (12)Covalently-Bonded Unit Count: 2.

Preparation of Suplatast tosilate: Condensating 3-(methylmercapto)propionyl chloride (I) and 4-(3-ethoxy-2 hydroxypropoxy) aniline (II) by means of triethylamine in DMF gives the corresponding amide (III). Then treating III with methyl p-toluenesulfonate (IV) in dichloromethane.

Uses of Suplatast tosilate: It is used as histamine antagonists and anti-allergic agents. Histamine antagonists mean drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists. Classical antihistaminics block the histamine H1 receptors only. Suplatast tosilate as a T helper (Th)2 cytokine inhibitor that inhibits the synthesis of interleukin (IL)-4, IL-5, immunoglobulin (Ig)E production, and local eosinophil accumulation.

People can use the following data to convert to the molecule structure.
1. SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.O=C(Nc1ccc(OCC(O)COCC)cc1)CC[S+](C)C;
2. InChI: InChI=1/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10).

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD50	oral	2124mg/kg (2124mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 239, 1995.
mouse	LD50	intravenous	81mg/kg (81mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 239, 1995.
mouse	LD50	oral	> 12500mg/kg (12500mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 239, 1995.
rat	LD50	intravenous	93mg/kg (93mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 239, 1995.
rat	LD50	oral	> 10gm/kg (10000mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 239, 1995.