2-Bromo-4-(2-hydroxyethyl)-5-methylthiazole - ≥95% , CAS No.496062-16-9

CAS: 496062-16-9 Cat. No.: B730324 Fórmula: C₆H₈BrNOS Peso molecular: 222.11 Número CE: 968-363-6 PubChem CID: 21942793

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=C(N=C(S1)Br)CCO
• IUPAC Name: 2-(2-bromo-5-methyl-1,3-thiazol-4-yl)ethanol
• InChIKey: FHZBITCNTMZGLI-UHFFFAOYSA-N
• INCHI: 1S/C6H8BrNOS/c1-4-5(2-3-9)8-6(7)10-4/h9H,2-3H2,1H3
• SMILES isoméricas: CC1=C(N=C(S1)Br)CCO
• PubChem CID: 21942793
• Peso molecular: 222.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alcohol - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 222.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 220.951 Da
• Monoisotopic Mass: 220.951 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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