Ethyl-4-(bromomethyl)-2-(2-pyridyl)thiazole-5-carboxylate - ≥97% , CAS No.1138444-37-7

CAS: 1138444-37-7 Cat. No.: E166057 Molecular Weight: 327.2 EC Number: 679-123-2

GRADE & PURITY ≥97%

Synonyms

ethyl4-(bromomethyl)-2-(pyridin-2-yl)-1,3-thiazole-5-carboxylate | A930138 | Ethyl-4-(bromomethyl)-2-(2-pyridyl)thiazole-5-carboxylate, 97% | Ethyl-4-(bromomethyl)-2-(2-pyridyl)thiazole-5-carboxylate | Ethyl 4-(bromomethyl)-2-(pyridin-2-yl)thiazole-5-carb

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ethyl4-(bromomethyl)-2-(pyridin-2-yl)-1, 3-thiazole-5-carboxylate | A930138 | Ethyl-4-(bromomethyl)-2-(2-pyridyl)thiazole-5-carboxylate, 97% | Ethyl-4-(bromomethyl)-2-(2-pyridyl)thiazole-5-carboxylate | Ethyl 4-(bromomethyl)-2-(pyridin-2-yl)thiazole-5-carb

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=C(S1)C2=CC=CC=N2)CBr
• IUPAC Name: ethyl 4-(bromomethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
• InChIKey: RNJKUHUGSBTCRJ-UHFFFAOYSA-N
• INCHI: 1S/C12H11BrN2O2S/c1-2-17-12(16)10-9(7-13)15-11(18-10)8-5-3-4-6-14-8/h3-6H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N=C(S1)C2=CC=CC=N2)CBr
• Molecular Weight: 327.2
• Reaxy-Rn: 41072223
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41072223&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 Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl bromide - 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: 327.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 325.972 Da
• Monoisotopic Mass: 325.972 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 293.000
• 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