2-(3,4-Dichlorophenyl)ethylamine - ≥98%(GC) , CAS No.21581-45-3

CAS: 21581-45-3 Cat. No.: D154344 分子式: C₈H₉Cl₂N 分子量: 190.07 EC番号: 626-552-8

GRADE & PURITY ≥98%(GC)

Synonyms

[2-(3,4-dichlorophenyl)ethyl]amine | 42J | MFCD00060617 | SCHEMBL184185 | BDBM50029105 | 2-(3,4-Dichlorophenyl)ethanamine | (3,4-Dichlorophenyl)ethylamine | 2-(3,4-dichlorophenyl)ethan-1-amine | 8-Azaadenine, >=99% | FT-0650804 | Q27454350 | J-505722 | Z2

Storage

Room temperature,Argon charged

Shipped In

Normal

概要

3,4-Dichlorophenethylamine can be obtained by reacting 3,4-dichlorophenylacetonitrile with suspension of lithium aluminum hydride (LiAlH4) in dry diethyl ether in the presence of N2.
3,4-Dichlorophenethylamine may be used to synthesize N-(3′,4′-dichlorophenyl)ethyl-4-azahexacyclo[5.4.1.02,6.03,10.05,9.08,11]dodecan-3-ol and 2-[2-(3,4-dichlorophenyl)ethylamino]-1-pyridin-3-ylethanol.

Specifications

同義語

[2-(3,4-dichlorophenyl)ethyl]amine | 42J | MFCD00060617 | SCHEMBL184185 | BDBM50029105 | 2-(3,4-Dichlorophenyl)ethanamine | (3,4-Dichlorophenyl)ethylamine | 2-(3,4-dichlorophenyl)ethan-1-amine | 8-Azaadenine, >=99% | FT-0650804 | Q27454350 | J-505722 | Z2

仕様と純度

≥98%(GC)

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488188637
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488188637
• カノニカル・スマイル: C1=CC(=C(C=C1CCN)Cl)Cl
• IUPAC Name: 2-(3,4-dichlorophenyl)ethanamine
• InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N
• INCHI: 1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
• 異性体SMILES: C1=CC(=C(C=C1CCN)Cl)Cl
• WGKドイツ: 3
• 分子量: 190.07
• Reaxy-Rn: 2249858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2249858&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Dichlorobenzenes 2-arylethylamines Aralkylamines Aryl chlorides Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 1,2-dichlorobenzene - 2-arylethylamine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl chloride - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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

関連ターゲット（人間）

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Taar1 Trace amine-associated receptor 1 (899 Activities)

Discover Target: Taar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Air Sensitive
• 屈折率: 1.567
• 引火点（°F）: 230 °F
• 引火点（°C）: 110°C
• 沸点（°C）: 280°C
• 分子量: 190.070 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 189.011 Da
• Monoisotopic Mass: 189.011 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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