(3-bromo-1，2，4-tiadiazol-5-il)carbamato de terc-butilo - ≥95% , CAS No.1101173-94-7

CAS: 1101173-94-7 Cat. No.: T732142 Peso molecular: 280.14 PubChem CID: 44604453

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=NC(=NS1)Br
• IUPAC Name: tert-butyl N-(3-bromo-1,2,4-thiadiazol-5-yl)carbamate
• InChIKey: NWMVCPHORZZSJE-UHFFFAOYSA-N
• INCHI: 1S/C7H10BrN3O2S/c1-7(2,3)13-6(12)10-5-9-4(8)11-14-5/h1-3H3,(H,9,10,11,12)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1=NC(=NS1)Br
• PubChem CID: 44604453
• Peso molecular: 280.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Thiadiazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Azole - Thiadiazole - Carbamic acid ester - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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: 280.140 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 278.968 Da
• Monoisotopic Mass: 278.968 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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