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CS-W001157 4
Total: USD 88.00

3-Methylxanthine

  • CAS No. 1076-22-8

  • Cat. No. CS-W020049
  • Purity≥96%
  • MDL No.MFCD00005580

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

3-Methylxanthine|CS-W020049

Structure of 1076-22-8

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General Information

  • CAS No. 1076-22-8
  • Cat. No. CS-W020049
  • Purity ≥96%
  • MDL No. MFCD00005580
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₆N₄O₂
  • Molecular Weight 166.14
  • Synonym(s) None
  • SMILES O=C1N(C)C2=C(N=CN2)C(N1)=O

Description

3-Methylxanthine, a metabolite of theophylline, was quantitated in rat plasma by a sensitive LC-MS/MS method.

Synthesis

  • Route1
    • null|null
      64-18-6
    • In-stock
      5,6-Diamino-1-methylpyrimidine-2,4(1H,3H)-dione|CS-0101014
      6972-82-3
    • ~78%
    • In-stock
      3-Methylxanthine|CS-W020049
      1076-22-8

    References

    • Journal of Medicinal Chemistry, , vol. 52, # 20 p. 6433 - 6446
  • Route2
    • null|null
      56025-86-6
    • ~92%
    • In-stock
      3-Methylxanthine|CS-W020049
      1076-22-8

    References

    • New Journal of Chemistry, , vol. 35, # 2 p. 476 - 482
  • Route3
    • null|null
      50996-13-9
    • null|null
      122-51-0
    • ~51%
    • In-stock
      3-Methylxanthine|CS-W020049
      1076-22-8

    References

    • Journal of Labelled Compounds and Radiopharmaceuticals, , vol. 50, # 1 p. 33 - 41

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 : P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   83.54
  • LogP   -1.0501
  • H_Acceptors   4
  • H_Donors   2
  • Rotatable_Bonds   0

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