Diethyl 3,5-pyrazoledicarboxylate - ≥97% , CAS No.37687-24-4

CAS: 37687-24-4 Cat. No.: D138764 Summenformel: C₉H₁₂N₂O₄ Molekulargewicht: 212.2 Beilstein Registry Number: 25(5)5,3382 EG-Nummer: 609-467-0

GRADE & PURITY ≥97%

Synonyms

AC-9372 | 3,5-diethoxycarbonyl-1H-pyrazole | AKOS000120793 | Z1493464649 | NSC97126 | Pyrazole-3,5-dicarboxylic Acid Diethyl Ester | AKOS015898149 | NCIOpen2_006357 | BBL100063 | diethyl-3,5-pyrazole dicarboxylate | DTXSID00191124 | NSC 97126 | BP-12427 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AC-9372 | 3,5-diethoxycarbonyl-1H-pyrazole | AKOS000120793 | Z1493464649 | NSC97126 | Pyrazole-3,5-dicarboxylic Acid Diethyl Ester | AKOS015898149 | NCIOpen2_006357 | BBL100063 | diethyl-3,5-pyrazole dicarboxylate | DTXSID00191124 | NSC 97126 | BP-12427 |

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488188133
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188133
• Kanonisches Lächeln: CCOC(=O)C1=CC(=NN1)C(=O)OCC
• IUPAC Name: diethyl 1H-pyrazole-3,5-dicarboxylate
• InChIKey: MBWXLICVQZUJOW-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
• Isomere SMILES: CCOC(=O)C1=CC(=NN1)C(=O)OCC
• WGK Deutschland: 3
• Molekulargewicht: 212.2
• Beilstein: 25(5)5,3382
• Reaxy-Rn: 884520
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=884520&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters 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 - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 55 °C
• Molekulargewicht: 212.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 212.08 Da
• Monoisotopic Mass: 212.08 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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

Häufig gestellte Fragen

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.

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 37687-24-4, the molecular formula is C9H12N2O4, and the molecular weight is 212.2 g/mol. InChIKey MBWXLICVQZUJOW-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.