Tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate - ≥97% , CAS No.623588-36-3

CAS: 623588-36-3 Cat. No.: T1017417 Peso molecular: 348.260 Número EC: 191-229-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(S2)Br
• IUPAC Name: tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate
• InChIKey: AUUNARNZCBXEBG-UHFFFAOYSA-N
• INCHI: 1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-8-9(13)19-10/h8H,4-7H2,1-3H3
• Peso molecular: 348.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Piperazine carboxylic acids Dialkylarylamines 2,5-disubstituted thiazoles Aryl bromides 2-amino-1,3-thiazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Aryl bromide - Aryl halide - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Carbamic acid ester - Thiazole - Tertiary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 348.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 347.03 Da
• Monoisotopic Mass: 347.03 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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