2-Ethyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazole - ≥95% , CAS No.1218789-94-6

CAS: 1218789-94-6 Cat. No.: E586656 Molecular Weight: 253.17

GRADE & PURITY ≥95%

Synonyms

DTXSID00675398 | BS-21151 | 2-ethyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole | 2-Ethyl-4-methylthiazole-5-boronic acid, pinacol ester | 2-Ethyl-4-methylthiazole-5-boronic acid,pinacol ester | A891369 | MFCD12913984 | 2-ethyl-4

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID00675398 | BS-21151 | 2-ethyl-4-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1, 3-thiazole | 2-Ethyl-4-methylthiazole-5-boronic acid, pinacol ester | 2-Ethyl-4-methylthiazole-5-boronic acid, pinacol ester | A891369 | MFCD12913984 | 2-ethyl-4

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C(N=C(S2)CC)C
• IUPAC Name: 2-ethyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• InChIKey: VJKXLLWBJVKRLL-UHFFFAOYSA-N
• INCHI: 1S/C12H20BNO2S/c1-7-9-14-8(2)10(17-9)13-15-11(3,4)12(5,6)16-13/h7H2,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(N=C(S2)CC)C
• Molecular Weight: 253.17
• Reaxy-Rn: 28197762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28197762&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: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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: 253.170 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.131 Da
• Monoisotopic Mass: 253.131 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 282.000
• 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

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