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tert-Butyl 5-nitroisoindoline-2-carboxylate

  • CAS No. 400727-63-1

  • Cat. No. CS-0060919
  • Purity≥97%
  • MDL No.MFCD08236255

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

tert-Butyl 5-nitroisoindoline-2-carboxylate|CS-0060919

Structure of 400727-63-1

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General Information

  • CAS No. 400727-63-1
  • Cat. No. CS-0060919
  • Purity ≥97%
  • MDL No. MFCD08236255
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₆N₂O₄
  • Molecular Weight 264.28
  • Synonym(s) tert-Butyl 5-nitro-1,3-dihydro-2H-isoindole-2-carboxylate
  • SMILES CC(C)(C)OC(=O)N1CC2=CC=C(C=C2C1)[N+](=O)[O-]

Synthesis

  • Route1

    References

    • GILEAD CONNECTICUT, INC.; GENENTECH, INC.; BARBOSA, Antonio, J., M.; BLOMGREN, Peter, A.; CURRIE, Kevin, S.; KRISHNAMOORTHY, Ravi; KROPF, Jeffrey, E.; LEE, Seung H.; MITCHELL, Scott A.; ORTWINE, Daniel; SCHMITT, Aaron, C.; WANG, Xiaojing; XU, Jianjun; YOUNG, Wendy; ZHANG, Honglu; ZHAO, Zhongdong; ZHICHKIN, Pavel E. Patent: WO2011/140488 A1, 2011 ; Location in patent: Page/Page column 330; 331 ; WO 2011/140488 A1
  • Route2

    References

    • GILEAD CONNECTICUT, INC.; GENENTECH, INC.; BARBOSA, Antonio, J., M.; BLOMGREN, Peter, A.; CURRIE, Kevin, S.; KRISHNAMOORTHY, Ravi; KROPF, Jeffrey, E.; LEE, Seung H.; MITCHELL, Scott A.; ORTWINE, Daniel; SCHMITT, Aaron, C.; WANG, Xiaojing; XU, Jianjun; YOUNG, Wendy; ZHANG, Honglu; ZHAO, Zhongdong; ZHICHKIN, Pavel E. Patent: WO2011/140488 A1, 2011 ; WO 2011/140488 A1

Safety Information

Download SDS
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 : P233-P235-P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   72.68
  • LogP   2.8455
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   1

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