3,5-Pyrazoledicarboxylic Acid - ≥97% , CAS No.3112-31-0

CAS: 3112-31-0 Cat. No.: P138655 Peso molecular: 156.10 Beilstein Registry Number: 25162 Número EC: 221-474-7

GRADE & PURITY ≥97%

Synonyms

3,5-Pyrazoledicarboxylic acid | 3,5-pyrazole-dicarboxylic acid | FT-0634672 | 3-methyl-butyryl chloride | DTXSID90185057 | N,N-Dibenzyl-p-phenylenediamine | 3,5-Pyrazole dicarboxylic acid | NSC 5277 | p-Bromophenyl thiol | MFCD00005273 | AM9904 | EINECS 2

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

3, 5-Pyrazoledicarboxylic acid | 3, 5-pyrazole-dicarboxylic acid | FT-0634672 | 3-methyl-butyryl chloride | DTXSID90185057 | N, N-Dibenzyl-p-phenylenediamine | 3, 5-Pyrazole dicarboxylic acid | NSC 5277 | p-Bromophenyl thiol | MFCD00005273 | AM9904 | EINECS 2

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488185294
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185294
• Sonrisas canónicas: C1=C(NN=C1C(=O)O)C(=O)O
• IUPAC Name: 1H-pyrazole-3,5-dicarboxylic acid
• InChIKey: YDMVPJZBYSWOOP-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
• Isómeros SMILES: C1=C(NN=C1C(=O)O)C(=O)O
• CAS alternativo: 303180-11-2
• Peso molecular: 156.10
• Beilstein: 25162
• Reaxy-Rn: 147821

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Punto de fusión (°C): 287 °C
• Peso molecular: 156.100 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.017 Da
• Monoisotopic Mass: 156.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Jiadong Zhu, Jianbo Hu, Hao Xiao, Lifeng Yang, Mingshan Yang, Shucheng Wang, Jianjun Zhang, Huabin Xing.  (2023)  Aluminum-based metal organic frameworks for greenhouse gases CF4 and C2F6 capture with excellent capacity and selectivity.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.125614]

2. Ke Wu, Lulu Guo, Wei Wang, Zhimin Yang, Haishun Liu.  (2024)  Cu(II) coordination MOF-303 based dual-functional sensor for precisely detecting and distinguishing humidity and temperature with multifunction applications.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2024.136174]

3. Jianwei Yuan, Chengcheng Zhou, Jiawei Zheng, Qianqian Jia, Zhenggang Wang, Haipeng Zhu, Guozhen Liu, Yanan Guo, Zhenwei Zhang, Shuping Zhang, Pin Zhou, Gongping Liu, Wanqin Jin.  (2024)  Novel MOF-303 integrated polymer membrane for efficient separation of azeotropic methanol-MTBE mixtures.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.126623]

4. Bingquan Chen, Xiao-Wen Gu, Liyun Zhong, Enyu Wu, Bin Li.  (2025)  Chelation of silver ions into a chemically stable and scalable aluminum-based metal−organic framework for highly efficient and recyclable sterilization.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.143842]

5. Yiqiang Deng, Shengwang Li, Zhuo Yang, Guining Chen, Xiuling Chen, Shuang-Feng Yin, Gongping Liu.  (2025)  Small molecule bridged MOF-802/polymer mixed-matrix membranes for helium extraction.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2025.125075]