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CS-W001157 4
Total: USD 88.00

(3AR,7aR)-4'-(benzo[d]isothiazol-3-yl)octahydrospiro[isoindole-2,1'-piperazin]-2-ium methanesulfonate

  • CAS No. 186204-37-5

  • Cat. No. CS-0473668
  • Molecule weight423.59
  • Purity≥98%
  • MDL No.MFCD28125607

*For research and further manufacturing use only, not for direct human use.

(3AR,7aR)-4'-(benzo[d]isothiazol-3-yl)octahydrospiro[isoindole-2,1'-piperazin]-2-ium methanesulfonate|CS-0473668

Structure of 186204-37-5

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General Information

  • CAS No. 186204-37-5
  • Cat. No. CS-0473668
  • Purity ≥98%
  • MDL No. MFCD28125607
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₀H₂₉N₃O₃S₂
  • Molecular Weight 423.59
  • Synonym(s) 4-(1,2-Benzothiazol-3-yl)-1-[(3aR,7aR)-octahydro-2H-isoindol-2-yl]piperazin-1-ium-1-sulfonate
  • SMILES CS(=O)(=O)[O-].C1C=C2C(=CC=1)C(=NS2)N3CC[N+]4(CC3)C[C@@]5([H])[C@](CCCC5)([H])C4

Synthesis

  • Route1

    References

    • SHASUN PHARMACEUTICALS LIMITED; VIJAYABASKAR, V.; SRIMURUGAN, S.; KUMAR, R.V. Sathish; JAYAMANI, Munusamy Patent: WO2013/190455 A2, 2013 ; Location in patent: Page/Page column 13; 14 ;

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   73.33
  • LogP   2.9145
  • H_Acceptors   6
  • H_Donors   0
  • Rotatable_Bonds   1

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