Ethyl 2-(2-Amino-4-thiazolyl)-2-oxoacetate - ≥96% , CAS No.64987-08-2

CAS: 64987-08-2 Cat. No.: E156193 Molecular Weight: 200.21 EC Number: 682-387-1

GRADE & PURITY ≥96%

Synonyms

4-Thiazoleaceticacid,2-amino-a-oxo-,ethylester | EAOA pound masculineEthyl-2-(2-Aminothiazol-4-yl)-2-Oxo-Acetate | SCHEMBL353584 | ETHYL-2-(2-AMINOTHIAZOL-4-YL)-2-OXO-ACETATE | ethyl 2-amino-4-thiazole glyoxylate | ethyl (2-amino-4-thiazolyl)glyoxylate |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Thiazoleaceticacid, 2-amino-a-oxo-, ethylester | EAOA pound masculineEthyl-2-(2-Aminothiazol-4-yl)-2-Oxo-Acetate | SCHEMBL353584 | ETHYL-2-(2-AMINOTHIAZOL-4-YL)-2-OXO-ACETATE | ethyl 2-amino-4-thiazole glyoxylate | ethyl (2-amino-4-thiazolyl)glyoxylate |

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762976
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762976
• Canonical Smiles: CCOC(=O)C(=O)C1=CSC(=N1)N
• IUPAC Name: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
• InChIKey: XNVRKLCQBZTGNA-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)
• Isomeric SMILES: CCOC(=O)C(=O)C1=CSC(=N1)N
• Molecular Weight: 200.21
• Reaxy-Rn: 610352
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=610352&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: 2,4-disubstituted thiazoles Alpha-keto acids and derivatives 2-amino-1,3-thiazoles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - 2,4-disubstituted 1,3-thiazole - Alpha-keto acid - Keto acid - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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

• Melt Point(°C): 144-148°C
• Molecular Weight: 200.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 200.026 Da
• Monoisotopic Mass: 200.026 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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