tert-Butyl ((5-bromo-1H-pyrrol-3-yl)methyl)(methyl)carbamate - ≥95% , CAS No.881678-16-6

CAS: 881678-16-6 Cat. No.: T931750 Peso molecular: 289.170

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)N(C)CC1=CNC(=C1)Br
• IUPAC Name: tert-butyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-methylcarbamate
• InChIKey: LNPNQDXXFAWSCF-UHFFFAOYSA-N
• INCHI: 1S/C11H17BrN2O2/c1-11(2,3)16-10(15)14(4)7-8-5-9(12)13-6-8/h5-6,13H,7H2,1-4H3
• Peso molecular: 289.170

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: Substituted pyrroles Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Substituted pyrrole - Pyrrole - Carbamic acid ester - Heteroaromatic compound - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Carbonyl group - Organic nitrogen 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: 289.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 288.047 Da
• Monoisotopic Mass: 288.047 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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