Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate - ≥98% , CAS No.4815-24-1

CAS: 4815-24-1 Cat. No.: E133454 Molecular Weight: 199.27 EC Number: 225-387-5

GRADE & PURITY ≥98%

Synonyms

2-amino-4,5-dimethyl-3-ethoxycarbonyl-thiophene | AH-232/03154052 | 2-Amino-4,5-dimethyl-thiophen-3-carboxylic acid, ethyl ester | 2-Amino-4,5-dimethyl-thiophen-3-carbonsaeureethylester | E1005 | F0777-0822 | N-Methyl-1,2-benzenediamine | FS-1490 | J-5206

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-amino-4, 5-dimethyl-3-ethoxycarbonyl-thiophene | AH-232/03154052 | 2-Amino-4, 5-dimethyl-thiophen-3-carboxylic acid, ethyl ester | 2-Amino-4, 5-dimethyl-thiophen-3-carbonsaeureethylester | E1005 | F0777-0822 | N-Methyl-1, 2-benzenediamine | FS-1490 | J-5206

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185590
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185590
• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C)C)N
• IUPAC Name: ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• InChIKey: JYSDXODDWAQWJR-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1C)C)N
• Molecular Weight: 199.27
• Reaxy-Rn: 639582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639582&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 93 °C
• Molecular Weight: 199.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 199.067 Da
• Monoisotopic Mass: 199.067 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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