Ethyl 2-piperazin-1-yl-thiazole-4-carboxylate - ≥95% , CAS No.104481-24-5

CAS: 104481-24-5 Cat. No.: E179003 Molecular Weight: 241.3

GRADE & PURITY ≥95%

Synonyms

4-Thiazolecarboxylic acid, 2-(1-piperazinyl)-, ethyl ester | ethyl 2-(piperazin-1-yl)-1,3-thiazole-4-carboxylate | AKOS015061306 | SCHEMBL5378395 | DTXSID10545937 | ethyl 2-piperazin-1-yl-1,3-thiazole-4-carboxylate | Ethyl 2-piperazin-1-yl-thiazole-4-carb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Thiazolecarboxylic acid, 2-(1-piperazinyl)-, ethyl ester | ethyl 2-(piperazin-1-yl)-1, 3-thiazole-4-carboxylate | AKOS015061306 | SCHEMBL5378395 | DTXSID10545937 | ethyl 2-piperazin-1-yl-1, 3-thiazole-4-carboxylate | Ethyl 2-piperazin-1-yl-thiazole-4-carb

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CSC(=N1)N2CCNCC2
• IUPAC Name: ethyl 2-piperazin-1-yl-1,3-thiazole-4-carboxylate
• InChIKey: NNFAICXZOSXKDP-UHFFFAOYSA-N
• INCHI: 1S/C10H15N3O2S/c1-2-15-9(14)8-7-16-10(12-8)13-5-3-11-4-6-13/h7,11H,2-6H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CSC(=N1)N2CCNCC2
• Molecular Weight: 241.3
• Reaxy-Rn: 14507366
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14507366&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Thiazolecarboxylic acids and derivatives Dialkylarylamines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

• Molecular Weight: 241.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 241.088 Da
• Monoisotopic Mass: 241.088 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• 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