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

CAS: 3112-31-0 Cat. No.: P138655 Fórmula: C₅H₄N₂O₄ 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3112-31-0, the molecular formula is C5H4N2O4, and the molecular weight is 156.10 g/mol. InChIKey YDMVPJZBYSWOOP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.