1-[2-(4-Bromophenoxy)ethyl]-4-methylpiperazine - ≥95% , CAS No.401502-08-7

CAS: 401502-08-7 Cat. No.: B1036736 Molecular Weight: 299.210

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CCOC2=CC=C(C=C2)Br
• IUPAC Name: 1-[2-(4-bromophenoxy)ethyl]-4-methylpiperazine
• InChIKey: JFXUBFSHPMDJRP-UHFFFAOYSA-N
• INCHI: 1S/C13H19BrN2O/c1-15-6-8-16(9-7-15)10-11-17-13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
• Molecular Weight: 299.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds N-methylpiperazines Bromobenzenes Alkyl aryl ethers Aryl bromides Trialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - N-methylpiperazine - N-alkylpiperazine - Aryl bromide - Piperazine - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organohalogen compound - Amine - Organobromide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 299.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 298.068 Da
• Monoisotopic Mass: 298.068 Da
• Topological Polar Surface Area: 15.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 211.000
• 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