AG003UH5

94055-76-2 | Suplatast tosilate

AG003UH5

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CAS Number	94055-76-2
Catalog Number	AG003UH5(AGN-PC-0W3NWR)
Chemical Name	Suplatast tosilate
IUPAC Name	[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
InChI	InChI=1S/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)
InChI Key	RYVJQEZJUFRANT-UHFFFAOYSA-N
MDL Number	MFCD00867604
Molecular Formula	C23H33NO7S2
Molecular Weight	499.6406
SMILES	C[S+](CCC(NC1=CC=C(OCC(O)COCC)C=C1)=O)C.O=S(C2=CC=C(C)C=C2)([O-])=O
Synonyms	(2-(4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate, IPD 1151T, IPD-1151T, suplatast tosilate, Suplatast Tosilate, Suplatast tosylate, 94055-76-2, IPD-1151T, Suplatast (Tosilate), Ipd 1151T, Suplatast, Suplatast tosilate [INN], CCRIS 6596, Suplatastum tosilas [INN-Latin], Tosilate de suplatast [INN-French], Tosilato de suplatast [INN-Spanish], MFCD00867604, (+-)-(2-(4-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyldimethylsulfonium p-tosylate, (2-(4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate, DSSTox_CID_25003, DSSTox_RID_80646, DSSTox_GSID_45003, 2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium p-Toluenesulfonate, Suplatastum tosilas, (+-)-(2-((p-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate, Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1), CAS-94055-76-2, Tosilate de suplatast, Tosilato de suplatast, NCGC00181000-01, suplatast-tosilate, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate, [3-[[4-(3-Ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethylsulfonium 4-methylbenzenesulfonate, YM-672, AC1L2GSD, AC1Q22MK, IPD (TN), SCHEMBL29042, ( inverted exclamation markA)-[2-[[ p-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl]ethyl]dimethylsulfonium p-toluene sulfonate, MLS006010745, Suplatast tosilate (JAN/INN), CHEMBL115435, DTXSID9045003, C23H33NO7S2, CTK8G3284, C16H28NO4S.C7H7O3S, HMS3655L09, HMS3677P08, BCP10310, KS-00000XN1, Tox21_112652, KM3244, s2015, Suplatast tosylate, >=98% (HPLC), AKOS015900359, Tox21_112652_1, API0004297, CS-0574, KS-1288, NCGC00181000-02, AK129842, AN-14994, CC-34616, HY-17002, SMR004701701, AB2000421, AX8152285, LS-148072, FT-0082337, FT-0650625, S0875, SW219352-1, D01423, C-23872, I14-0397, (2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium tosylate, [2-[[[4-(2-hydroxy-3-ethoxypropoxy)phenyl]amino]carbonyl]ethyl]dimethylsulfonium, (+/-)-[2-[4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl]-ethyl] dimethylsulfonium p-toluenesulfonate, (3-(4-(3-ethoxy-2-hydroxypropoxy)phenylamino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate, [3-[4-(3-ethoxy-2-hydroxy-propoxy)anilino]-3-oxo-propyl]-dimethyl-sulfonium; 4-methylbenzenesulfonate, [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium; 4-methylbenzenesulfonate, [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate, 2-[4-(2-hydroxy-3-ethoxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium?4-methylbenzenesulfonate, Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-,salt with 4-methylbenzenesulfonic acid (1:1), Suplatasttosilate, D0P8MI, UNII-C9J89787U1, 94055-76-2 (tosylate), C16H26NO4S.C7H7O3S, KST-1A9280, CID71773, AR-1A0205, ACN-037026, C9J89787U1, C16-H26-N-O4-S.C7-H7-O3-S, C073028, 996-69-0, IPD, (+-)-[2-[[p-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-sulfonium, 4-methylbenzenesulfonate (1:1), MPD, ST,

Complexity	500
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	499.17g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	499.637g/mol
Monoisotopic Mass	499.17g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	134A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number