Ethyl 4-ethylthiazole-2-carboxylate - ≥96% , CAS No.79247-88-4

CAS: 79247-88-4 Cat. No.: E1354792 Formula: C₈H₁₁NO₂S Peso molecolare: 185.25 Numero EC: 800-202-6 PubChem CID: 62040440

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: CCC1=CSC(=N1)C(=O)OCC
• IUPAC Name: ethyl 4-ethyl-1,3-thiazole-2-carboxylate
• InChIKey: SZBLTQUPTGKZAV-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S/c1-3-6-5-12-7(9-6)8(10)11-4-2/h5H,3-4H2,1-2H3
• Isomeri SMILES: CCC1=CSC(=N1)C(=O)OCC
• PubChem CID: 62040440
• Peso molecolare: 185.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid 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

Proprietà chimiche e fisiche

• Peso molecolare: 185.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 185.051 Da
• Monoisotopic Mass: 185.051 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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