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1H-pyrazole-3,5-dicarboxylic acid hydrate

  • CAS No. 303180-11-2

  • Cat. No. CS-0059155
  • Molecule weight174.11
  • Purity≥97%
  • MDL No.MFCD00149323

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

1H-pyrazole-3,5-dicarboxylic acid hydrate|CS-0059155

Structure of 303180-11-2

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General Information

  • CAS No. 303180-11-2
  • Cat. No. CS-0059155
  • Purity ≥97%
  • MDL No. MFCD00149323
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₆N₂O₅
  • Molecular Weight 174.11
  • Synonym(s) Pyrazole-3,5-dicarboxylic acid monohydrate
  • SMILES O=C(O)C1=NNC(=C1)C(=O)O.O

Description

1H-pyrazole-3,5-dicarboxylic acid hydrate features a rigid, electron-deficient heterocyclic core with two carboxylic acid groups positioned at the 3 and 5 positions. This configuration enables efficient coordination in metal-organic frameworks and facilitates conjugation in bioactive molecule design. The hydrate form enhances solubility and handling stability under ambient conditions.

Application

1H-pyrazole-3,5-dicarboxylic acid hydrate serves as a versatile building block for heterocyclic synthesis, enabling efficient access to pyrazole-based scaffolds prevalent in medicinal chemistry. Its dual carboxylic acid functionality offers orthogonal reactivity for amide coupling, esterification, and metal coordination, facilitating downstream derivatization. The hydrate form enhances bench stability and simplifies handling, while the core structure exhibits excellent functional group tolerance in standard coupling protocols.

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   134.78
  • LogP   -1.0186
  • H_Acceptors   3
  • H_Donors   3
  • Rotatable_Bonds   2

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