Ethyl 5-amino-3-methylthiophene-2-carboxylate - ≥98% , CAS No.88796-28-5

CAS: 88796-28-5 Cat. No.: E590565 Molecular Weight: 185.25

GRADE & PURITY ≥98%

Synonyms

Enamine_001473 | STL020892 | BS-13567 | DTXSID60366396 | HMS1398C21 | QMRFJZLWZKXXEH-UHFFFAOYSA-N | SY132174 | EN300-02416 | Z56799353 | SB67032 | SCHEMBL244336 | AKOS000115455 | MFCD02257685 | 5-Amino-3-methyl-thiophene-2-carboxylic acid ethyl ester | F3

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Enamine_001473 | STL020892 | BS-13567 | DTXSID60366396 | HMS1398C21 | QMRFJZLWZKXXEH-UHFFFAOYSA-N | SY132174 | EN300-02416 | Z56799353 | SB67032 | SCHEMBL244336 | AKOS000115455 | MFCD02257685 | 5-Amino-3-methyl-thiophene-2-carboxylic acid ethyl ester | F3

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C=C(S1)N)C
• IUPAC Name: ethyl 5-amino-3-methylthiophene-2-carboxylate
• InChIKey: QMRFJZLWZKXXEH-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S/c1-3-11-8(10)7-5(2)4-6(9)12-7/h4H,3,9H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(C=C(S1)N)C
• Molecular Weight: 185.25
• Reaxy-Rn: 3942343
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3942343&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: 2,3,5-trisubstituted thiophenes 2-aminothiophenes 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 - 2,3,5-trisubstituted thiophene - 2-aminothiophene - 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

• Sensitivity: light and moisture sensitive
• Molecular Weight: 185.250 g/mol
• XLogP3: 2.200
• 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