4-Hydroxy-2-methylthiazole-5-carboxylic acid ethyl ester - ≥97% , CAS No.20737-48-8

CAS: 20737-48-8 Cat. No.: H182674 Molecular Weight: 187.2 EC Number: 963-199-1

GRADE & PURITY ≥97%

Synonyms

4-Hydroxy-2-methyl-thiazole-5-carboxylic acid ethyl ester | 4-Hydroxy-2-methylthiazole-5-carboxylic acid ethyl ester | 5-Thiazolecarboxylic acid, 4-hydroxy-2-methyl-, ethyl ester | AMY1639 | Ethyl4-hydroxy-2-methylthiazole-5-carboxylate | XYSFQGYOGXKLQW-U

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Hydroxy-2-methyl-thiazole-5-carboxylic acid ethyl ester | 4-Hydroxy-2-methylthiazole-5-carboxylic acid ethyl ester | 5-Thiazolecarboxylic acid, 4-hydroxy-2-methyl-, ethyl ester | AMY1639 | Ethyl4-hydroxy-2-methylthiazole-5-carboxylate | XYSFQGYOGXKLQW-U

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488202992
• Canonical Smiles: CCOC(=O)C1=C(N=C(S1)C)O
• IUPAC Name: ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate
• InChIKey: XYSFQGYOGXKLQW-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO3S/c1-3-11-7(10)5-6(9)8-4(2)12-5/h9H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N=C(S1)C)O
• Molecular Weight: 187.2
• Reaxy-Rn: 1104471
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1104471&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4,5-trisubstituted thiazoles Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Vinylogous acid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 187.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 187.03 Da
• Monoisotopic Mass: 187.03 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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