2-Amino-5-bromo-4-thiazolecarboxylic acid methyl ester - ≥97% , CAS No.850429-60-6

CAS: 850429-60-6 Cat. No.: A121876 Molecular Weight: 237.07 EC Number: 690-838-9

GRADE & PURITY ≥97%

Synonyms

Methyl 2-amino-5-bromothiazole-4-carboxylate

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

Methyl 2-amino-5-bromothiazole-4-carboxylate

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(SC(=N1)N)Br
• IUPAC Name: methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
• InChIKey: KVUHCAXYWHQFLW-UHFFFAOYSA-N
• INCHI: 1S/C5H5BrN2O2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3,(H2,7,8)
• Isomeric SMILES: COC(=O)C1=C(SC(=N1)N)Br
• Molecular Weight: 237.07
• Reaxy-Rn: 15507238
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15507238&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 Aryl bromides 2-amino-1,3-thiazoles Vinylogous halides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Aryl bromide - Aryl halide - 1,3-thiazol-2-amine - Heteroaromatic compound - Vinylogous halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - 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
• Boil Point(°C): 349.3±22.0℃(Predicted)
• Melt Point(°C): 157-159℃
• Molecular Weight: 237.080 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 235.926 Da
• Monoisotopic Mass: 235.926 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 169.000
• 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