[2-(4-bromo-1H-pyrazol-1-yl)ethyl]dimethylamine - ≥97% , CAS No.847818-54-6

CAS: 847818-54-6 Cat. No.: D634654 Molecular Weight: 218.1 PubChem CID: 21859709

GRADE & PURITY ≥97%

Synonyms

[2-(4-bromo-1H-pyrazol-1-yl)ethyl]dimethylamine | A863994 | E88528 | PFLATUFKWOFXNU-UHFFFAOYSA-N | 2-(4-Bromo-1H-pyrazol-1-yl)-N,N-dimethylethanamine | 4-Bromo-N,N-dimethyl-pyrazole-1-ethanamine | XIB81854 | MFCD12405648 | [2-(4-Bromo-pyrazol-1-yl)-ethyl]

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[2-(4-bromo-1H-pyrazol-1-yl)ethyl]dimethylamine | A863994 | E88528 | PFLATUFKWOFXNU-UHFFFAOYSA-N | 2-(4-Bromo-1H-pyrazol-1-yl)-N, N-dimethylethanamine | 4-Bromo-N, N-dimethyl-pyrazole-1-ethanamine | XIB81854 | MFCD12405648 | [2-(4-Bromo-pyrazol-1-yl)-ethyl]

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)CCN1C=C(C=N1)Br
• IUPAC Name: 2-(4-bromopyrazol-1-yl)-N,N-dimethylethanamine
• InChIKey: PFLATUFKWOFXNU-UHFFFAOYSA-N
• INCHI: 1S/C7H12BrN3/c1-10(2)3-4-11-6-7(8)5-9-11/h5-6H,3-4H2,1-2H3
• Isomeric SMILES: CN(C)CCN1C=C(C=N1)Br
• Alternate CAS: 847818-54-6
• PubChem CID: 21859709
• Molecular Weight: 218.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Amine - Aromatic heteromonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 218.090 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.021 Da
• Monoisotopic Mass: 217.021 Da
• Topological Polar Surface Area: 21.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 118.000
• 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