2-Amino-4-(trifluoromethyl)thiazole-5-carboxylic acid - ≥95% , CAS No.239135-55-8

CAS: 239135-55-8 Cat. No.: A183068 Molecular Weight: 212.15 EC Number: 624-408-9

GRADE & PURITY ≥95%

Synonyms

2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid | Amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid | 8X-0867 | A816985 | DTXSID70371052 | C5H3F3N2O2S | SCHEMBL874572 | AMY20158 | AKOS005255792 | 2-Amino-4-(trifluoromethyl)thiazole-5-car

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-amino-4-(trifluoromethyl)-1, 3-thiazole-5-carboxylic Acid | Amino-4-(trifluoromethyl)-1, 3-thiazole-5-carboxylic acid | 8X-0867 | A816985 | DTXSID70371052 | C5H3F3N2O2S | SCHEMBL874572 | AMY20158 | AKOS005255792 | 2-Amino-4-(trifluoromethyl)thiazole-5-car

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=C(N=C(S1)N)C(F)(F)F)C(=O)O
• IUPAC Name: 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• InChIKey: NGMYYADEHCNLGO-UHFFFAOYSA-N
• INCHI: 1S/C5H3F3N2O2S/c6-5(7,8)2-1(3(11)12)13-4(9)10-2/h(H2,9,10)(H,11,12)
• Isomeric SMILES: C1(=C(N=C(S1)N)C(F)(F)F)C(=O)O
• WGK Germany: 3
• Molecular Weight: 212.15
• Reaxy-Rn: 18355705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18355705&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 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - 1,3-thiazol-2-amine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - 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

• Sensitivity: Light sensitive
• Melt Point(°C): 232-236℃（dec.)(lit.)
• Molecular Weight: 212.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 211.987 Da
• Monoisotopic Mass: 211.987 Da
• Topological Polar Surface Area: 104.000 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