ethyl 2-amino-1H-pyrrole-3-carboxylate - ≥97% , CAS No.108290-86-4

CAS: 108290-86-4 Cat. No.: E171930 Molecular Weight: 154.1665 EC Number: 820-195-3

GRADE & PURITY ≥97%

Synonyms

MFCD09953569 | 1H-Pyrrole-3-carboxylicacid,2-amino-,ethyl ester | ethyl 2-amino-3-pyrrolecarboxylate | DS-15427 | ETHYL 2-AMINO-1H-PYRROLE-3-CARBOXYLATE | A1-02096 | AMY36515 | DTXSID30477766 | Ethyl 2-Aminopyrrole-3-carboxylate | ETHYL2-AMINO-1H-PYRROLE-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

2-Amino-1H-Pyrrole-3-carboxylic acid ethyl ester acts as a reagent in the synthesis of pyrrolo pyrimidines which functions as glucocerebrosidase activators use in treatment of medical disorders.

Specifications

Synonyms

MFCD09953569 | 1H-Pyrrole-3-carboxylicacid, 2-amino-, ethyl ester | ethyl 2-amino-3-pyrrolecarboxylate | DS-15427 | ETHYL 2-AMINO-1H-PYRROLE-3-CARBOXYLATE | A1-02096 | AMY36515 | DTXSID30477766 | Ethyl 2-Aminopyrrole-3-carboxylate | ETHYL2-AMINO-1H-PYRROLE-

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197890
• Canonical Smiles: CCOC(=O)C1=C(NC=C1)N
• IUPAC Name: ethyl 2-amino-1H-pyrrole-3-carboxylate
• InChIKey: XKJUSNOUOLSNJN-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O2/c1-2-11-7(10)5-3-4-9-6(5)8/h3-4,9H,2,8H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(NC=C1)N
• Molecular Weight: 154.1665
• Reaxy-Rn: 4384809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4384809&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 154.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 154.074 Da
• Monoisotopic Mass: 154.074 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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

References

1. Shi Yifang, Lingling Huang, Xiao Wang, Yanru Li, Runqing Shen.  (2022)  Intelligent Drug Delivery System Based on Silk Fibroin/Wool Keratin.  MATHEMATICAL PROBLEMS IN ENGINEERING,      [PMID:] [10.1155/2022/6748645]