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94055-76-2 molecular structure
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(2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium 4-methylbenzene-1-sulfonate

ChemBase ID: 73146
Molecular Formular: C23H33NO7S2
Molecular Mass: 499.64062
Monoisotopic Mass: 499.1698444
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)CC[S+](C)C)OCC(O)COCC.c1cc(ccc1S(=O)(=O)[O-])C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O
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)
InChIKey:
RYVJQEZJUFRANT-UHFFFAOYSA-N

Cite this record

CBID:73146 http://www.chembase.cn/molecule-73146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
(2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium tosylate
Synonyms
Suplatast tosylate
(+/-)-[2-[4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl]-ethyl] dimethylsulfonium p-toluenesulfonate
IPD-1151T
ST
Suplatast tosylate
[3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethylsulfonium 4-Methylbenzenesulfonate
(±)-[2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate
IPD 1151T
Suplatast tosilate
CAS Number
94055-76-2
MDL Number
MFCD00867604
PubChem SID
162038066
PubChem CID
71773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.610572  H Acceptors
H Donor LogD (pH = 5.5) 0.4901155 
LogD (pH = 7.4) 0.49011526  Log P 0.4901155 
Molar Refractivity 89.7314 cm3 Polarizability 35.35762 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Storage Condition
-20°C expand Show data source
RTECS
WR7906000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
room temp expand Show data source
Target
Others expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
tosylate expand Show data source
Tosylate expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H26SNO4 · C7H7SO3 expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
Selleck Chemicals - S1433 external link
Related research area: Immunology
Sigma Aldrich - S4701 external link
Biochem/physiol Actions
Suplatast tosylate is an anti-allergy, cytokine modulator.
Toronto Research Chemicals - S841000 external link
Suplatast Tosylate is an antiallergic drug. Suplatast Tosylate inhibits antigen-induced histamine release from mast cells as well as IgE antibody formation. Suplatast Tosylate suppresses interleukin (IL)-4 release from T cells, however in human peripheral

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Suplatast_tosilate
  • • Koda, A. et al.: Agents Act. Supp., 34, 369 (1991)
  • • Koda, A. et al.: Prog. Allergy Clin. Immunol., Proc. Int. Congr. Allergol. Clin. Immunol., 14, 41 (1991)
  • • Shichijo, M. et al.: Jap. J. Pharmacol., 79, 501 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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