Ethyl pyrrole-2-carboxylate - ≥98% , CAS No.2199-43-1

CAS: 2199-43-1 Cat. No.: E132564 Fórmula: C₇H₉NO₂ Peso molecular: 139.16 Beilstein Registry Number: 2645 Número CE: 630-742-6

GRADE & PURITY ≥98%

Synonyms

NCGC00163281-01 | Ethyl 1H-pyrrole-2-carboxylate # | Ethyl 1H-pyrrole-2-carboxylate | BDBM50277521 | AM20090208 | MFCD00817049 | Ethyl pyrrole-2-carboxylate | ethyl-pyrrole-2-carboxylate | ethylpyrrole-2-carboxylate | FT-0600691 | 82UQX6WL9N | DTXSID90292

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

NCGC00163281-01 | Ethyl 1H-pyrrole-2-carboxylate # | Ethyl 1H-pyrrole-2-carboxylate | BDBM50277521 | AM20090208 | MFCD00817049 | Ethyl pyrrole-2-carboxylate | ethyl-pyrrole-2-carboxylate | ethylpyrrole-2-carboxylate | FT-0600691 | 82UQX6WL9N | DTXSID90292

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488189069

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189069

Sorrisos canónicos

CCOC(=O)C1=CC=CN1

IUPAC Name

ethyl 1H-pyrrole-2-carboxylate

InChIKey

PAEYAKGINDQUCT-UHFFFAOYSA-N

INCHI

1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC=CN1

Peso molecular

139.16

Beilstein

2645

Reaxy-Rn

2645

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Substituted pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de ebulição (°C): 235 °C
• Ponto de fusão (°C): 39.0 - 43.0 °C
• Peso molecular: 139.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% 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 2199-43-1, the molecular formula is C7H9NO2, and the molecular weight is 139.16 g/mol. InChIKey PAEYAKGINDQUCT-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.