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CS-W001157 4
Total: USD 88.00

Dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate

  • CAS No. 3780-42-5

  • Cat. No. CS-0054288
  • Molecule weight197.19
  • Purity≥97%
  • MDL No.MFCD10565692

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

Dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate|CS-0054288

Structure of 3780-42-5

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General Information

  • CAS No. 3780-42-5
  • Cat. No. CS-0054288
  • Purity ≥97%
  • MDL No. MFCD10565692
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₁₁NO₄
  • Molecular Weight 197.19
  • Synonym(s) 3-Methylpyrrole-2,4-dicarboxylic acid dimethyl ester
  • SMILES COC(=O)C1=C(C)C(=CN1)C(=O)OC

Synthesis

  • Route1

    References

    • Bristol Myers Squibb Company Patent: US6982265 B1, 2006 ; Location in patent: Page/Page column 33 ;
  • Route2
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      623-43-8
    • ~%
    • Dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate|CS-0054288
      3780-42-5

    References

    • Borzilleri, Robert M.; Cai, Zhen-Wei; Ellis, Christopher; Fargnoli, Joseph; Fura, Aberra; Gerhardt, Tracy; Goyal, Bindu; Hunt, John T.; Mortillo, Steven; Qian, Ligang; Tokarski, John; Vyas, Viral; Wautlet, Barri; Zheng, Xioping; Bhide, Rajeev S. Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 5 p. 1429 - 1433
  • Route3

    References

    • Borzilleri, Robert M.; Cai, Zhen-Wei; Ellis, Christopher; Fargnoli, Joseph; Fura, Aberra; Gerhardt, Tracy; Goyal, Bindu; Hunt, John T.; Mortillo, Steven; Qian, Ligang; Tokarski, John; Vyas, Viral; Wautlet, Barri; Zheng, Xioping; Bhide, Rajeev S. Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 5 p. 1429 - 1433

Safety Information

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GHS Pictogram : N/A
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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   68.39
  • LogP   0.89632
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   2

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