3-ピラゾールカルボン酸エチル - ≥98%以上(GC) , CAS No.5932-27-4

CAS: 5932-27-4 Cat. No.: E136202 分子式: C₆H₈N₂O₂ 分子量: 140.14 EC番号: 801-720-5

GRADE & PURITY ≥98%(GC)

Synonyms

ethyl 1-H-pyrazole-3-carboxylate | ethyl 1H-pyrazole-3-carboxylate | 1-ethyl-1H-pyrazole-3-carboxylate | ethyl 1H-pyrazole-5(3)-carboxylate | Ethyl 3-Pyrazolecarboxylate | EN300-30585 | MFCD00159643 | [2-(4-methoxyphenyl)-1-methylethyl]ethylamine | MSPOSR

Storage

Argon charged,Room temperature

Shipped In

ノーマル

Specifications

同義語

ethyl 1-H-pyrazole-3-carboxylate | ethyl 1H-pyrazole-3-carboxylate | 1-ethyl-1H-pyrazole-3-carboxylate | ethyl 1H-pyrazole-5(3)-carboxylate | Ethyl 3-Pyrazolecarboxylate | EN300-30585 | MFCD00159643 | [2-(4-methoxyphenyl)-1-methylethyl]ethylamine | MSPOSR

仕様と純度

≥98%以上(GC)

保管条件

Argon charged,Room temperature

入荷

ノーマル

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488196207
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488196207
• カノニカル・スマイル: CCOC(=O)C1=CC=NN1
• IUPAC Name: ethyl 1H-pyrazole-5-carboxylate
• InChIKey: MSPOSRHJXMILNK-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2/c1-2-10-6(9)5-3-4-7-8-5/h3-4H,2H2,1H3,(H,7,8)
• 異性体SMILES: CCOC(=O)C1=CC=NN1
• WGKドイツ: 3
• 分子量: 140.14
• Reaxy-Rn: 606936
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606936&ln=

Taxonomic Classification

Taxonomy Tree

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

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

化学的性質と物理的性質

• 感度: Air Sensitive
• 融点（°C）: 161 °C
• 分子量: 140.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 140.059 Da
• Monoisotopic Mass: 140.059 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 5932-27-4, the molecular formula is C6H8N2O2, and the molecular weight is 140.14 g/mol. InChIKey MSPOSRHJXMILNK-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.