2-Amino-5-methylthiophene-3-carboxylic Acid Ethyl Ester - ≥95% , CAS No.4815-32-1

CAS: 4815-32-1 Cat. No.: E134982 Peso molecular: 185.24 Número EC: 811-044-2

GRADE & PURITY ≥95%

Synonyms

A827488 | AYBUNZGJQVYGTM-UHFFFAOYSA-N | FT-0678509 | SCHEMBL69313 | STK348633 | 2-amino-5-methyl-3-ethoxycarbonylthiophene | 2-Amino-5-methyl-3-ethoxycarbonyl-thiophene | ethyl 2-azanyl-5-methyl-thiophene-3-carboxylate | 2-amino-5-methyl-3-thiophenecarbox

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

A827488 | AYBUNZGJQVYGTM-UHFFFAOYSA-N | FT-0678509 | SCHEMBL69313 | STK348633 | 2-amino-5-methyl-3-ethoxycarbonylthiophene | 2-Amino-5-methyl-3-ethoxycarbonyl-thiophene | ethyl 2-azanyl-5-methyl-thiophene-3-carboxylate | 2-amino-5-methyl-3-thiophenecarbox

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504762818
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762818
• Sonrisas canónicas: CCOC(=O)C1=C(SC(=C1)C)N
• IUPAC Name: ethyl 2-amino-5-methylthiophene-3-carboxylate
• InChIKey: AYBUNZGJQVYGTM-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(SC(=C1)C)N
• Peso molecular: 185.24
• Reaxy-Rn: 1366086
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1366086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: 2,3,5-trisubstituted thiophenes 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - 2-aminothiophene - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester 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

Propiedades químicas y físicas

• Punto de fusión (°C): 47-51°C
• Peso molecular: 185.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 185.051 Da
• Monoisotopic Mass: 185.051 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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