Ethyl 2-amino-4-methylthiophene-3-carboxylate - ≥98% , CAS No.43088-42-2

CAS: 43088-42-2 Cat. No.: E123210 Molecular Weight: 185.25 Beilstein Registry Number: 1366073 EC Number: 674-825-5

GRADE & PURITY ≥98%

Synonyms

GK 00116 | SCHEMBL162443 | Benzo[c]cinnolineN-oxide | 2-amino-4-methyl-thiophene-3-carboxylic acid ethyl ester | 2-Amino-4-methylthiophene-3-carboxylic acid ethyl ester | Trimethylaluminum 2M in Toluene | SB10588 | ETHYL 2-AMINO-4-METHYLTHIOPHENE 3-CARBOX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

GK 00116 | SCHEMBL162443 | Benzo[c]cinnolineN-oxide | 2-amino-4-methyl-thiophene-3-carboxylic acid ethyl ester | 2-Amino-4-methylthiophene-3-carboxylic acid ethyl ester | Trimethylaluminum 2M in Toluene | SB10588 | ETHYL 2-AMINO-4-METHYLTHIOPHENE 3-CARBOX

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759088
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759088
• Canonical Smiles: CCOC(=O)C1=C(SC=C1C)N
• IUPAC Name: ethyl 2-amino-4-methylthiophene-3-carboxylate
• InChIKey: ILYCZKOBLRJJSW-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(SC=C1C)N
• Molecular Weight: 185.25
• Beilstein: 1366073
• Reaxy-Rn: 1366073
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1366073&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: 2-aminothiophenes 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: Thiophene carboxylic acid or derivatives - 2-aminothiophene - 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 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Melt Point(°C): 79-83°C
• Molecular Weight: 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