4-(5-bromopyridin-3-yl)-N,N-dimethylaniline - ≥95% , CAS No.947533-37-1

CAS: 947533-37-1 Cat. No.: B947677 Molecular Weight: 277.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)C2=CC(=CN=C2)Br
• IUPAC Name: 4-(5-bromopyridin-3-yl)-N,N-dimethylaniline
• InChIKey: BJCQKVHEVGTOAL-UHFFFAOYSA-N
• INCHI: 1S/C13H13BrN2/c1-16(2)13-5-3-10(4-6-13)11-7-12(14)9-15-8-11/h3-9H,1-2H3
• Molecular Weight: 277.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aryl bromide - Benzenoid - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Tertiary amine - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 277.160 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 276.026 Da
• Monoisotopic Mass: 276.026 Da
• Topological Polar Surface Area: 16.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• 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