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Diethyl 2-(4-bromobenzyl)malonate

  • CAS No. 70146-78-0

  • Cat. No. CS-0001479
  • Purity≥97%
  • MDL No.MFCD00017852

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

Diethyl 2-(4-bromobenzyl)malonate|CS-0001479

Structure of 70146-78-0

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General Information

  • CAS No. 70146-78-0
  • Cat. No. CS-0001479
  • Purity ≥97%
  • MDL No. MFCD00017852
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₁₇BrO₄
  • Molecular Weight 329.19
  • Synonym(s) Propanedioic acid, 2-[(4-bromophenyl)methyl]-, 1,3-diethyl ester
  • SMILES O=C(OCC)C(CC(C=C1)=CC=C1Br)C(OCC)=O

Synthesis

  • Route1

    References

    • VITAE PHARMACEUTICALS, INC.; BOEHRINGER INGELHEIM INTERNATIONAL GMBH; CACATIAN, Salvacion; CLAREMON, David, A.; DILLARD, Lawrence, W.; FUCHS, Klaus; HEINE, Niklas; JIA, Lanqi; LEFTHERIS, Katerina; MCKEEVER, Brian; MORALES-RAMOS, Angel; SINGH, Suresh; VENKATRAMAN, Shankar; WU, Guosheng; WU, Zhongren; XU, Zhenrong; YUAN, Jing; ZHENG, Yajun Patent: WO2010/105179 A2, 2010 ; Location in patent: Page/Page column 76 ; WO 2010/105179 A2
  • Route2

    References

    • Ward, Richard A.; Brassington, Claire; Breeze, Alexander L.; Caputo, Alessandro; Critchlow, Susan; Davies, Gareth; Goodwin, Louise; Hassall, Giles; Greenwood, Ryan; Holdgate, Geoffrey A.; Mrosek, Michael; Norman, Richard A.; Pearson, Stuart; Tart, Jonathan; Tucker, Julie A.; Vogtherr, Martin; Whittaker, David; Wingfield, Jonathan; Winter, Jon; Hudson, Kevin Journal of Medicinal Chemistry, 2012 , vol. 55, # 7 p. 3285 - 3306
  • Route3
    • null|null
      105-53-3
    • ~%
    • Diethyl 2-(4-bromobenzyl)malonate|CS-0001479
      70146-78-0

    References

    • Huang, Wen; Zheng, Pengzhi; Zhang, Zhengxing; Liu, Rutting; Chen, Zhenxia; Zhou, Xigeng Journal of Organic Chemistry, 2008 , vol. 73, # 17 p. 6845 - 6848

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361+P364-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   52.6
  • LogP   2.734
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   6

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