1-Benzhydrylpiperazine - ≥98%(GC) , CAS No.841-77-0

CAS: 841-77-0 Cat. No.: B134038 Molecular Weight: 252.36 Beilstein Registry Number: 222773 EC Number: 212-667-7

GRADE & PURITY ≥98%(GC)

Synonyms

CINNARIZINE IMPURITY A | 1-Benzhydryl piperazine | 1-diphenylmethylpiperazine | AC-15867 | Benzhydrylpiperazine; 1-Benzhydrylpiperazine; 1-(Diphenylmethyl)piperazine; 4-(Diphenylmethyl)piperazine; 4-Benzhydrylpiperazine; N-(Diphenylmethyl)piperazine | 4-(

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1-(Diphenylmethyl)piperazine is an intermediate during drug synthesis. It has been reported to be formed during the oxidative metabolism of cinnarizine (CZ) [1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine] in rat liver microsomes.[1] It reacts with quinone in acetonitrile, followed by oxidation with an alkaline potassium ferricyanide, to afford 4-amino-3,6-di(tert-butyl)-o-benzoquinones.

Application

1-(Diphenylmethyl)piperazine [N-(Diphenylmethyl)piperazine] may be used for the synthesis of 2-nitro-3,4,4-trichloro-1-(propylthio)-1-[4-(diphenylmethyl)piperazin-1-yl]-1,3-butadiene and 2-nitro-3,4,4-trichloro-1-(octadecylthio)-1-[4-(diphenylmethyl)piperazin-1-yl]-1,3-butadiene.

Specifications

Synonyms

CINNARIZINE IMPURITY A | 1-Benzhydryl piperazine | 1-diphenylmethylpiperazine | AC-15867 | Benzhydrylpiperazine; 1-Benzhydrylpiperazine; 1-(Diphenylmethyl)piperazine; 4-(Diphenylmethyl)piperazine; 4-Benzhydrylpiperazine; N-(Diphenylmethyl)piperazine | 4-(

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754480
• Canonical Smiles: C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 1-benzhydrylpiperazine
• InChIKey: NWVNXDKZIQLBNM-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
• Isomeric SMILES: C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=CC=C3
• WGK Germany: 3
• RTECS: TL6465000
• Molecular Weight: 252.36
• Beilstein: 222773
• Reaxy-Rn: 222773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=222773&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-alkylpiperazines Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - N-alkylpiperazine - Aralkylamine - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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HepG2 (196354 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Saccharomyces cerevisiae (19171 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Toluene
• Sensitivity: air sensitive
• Flash Point(°F): 239 °F
• Flash Point(°C): 115 °C
• Boil Point(°C): 185 °C/2 mmHg
• Melt Point(°C): 93 °C
• Molecular Weight: 252.350 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 252.163 Da
• Monoisotopic Mass: 252.163 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 230.000
• 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

References

1. Bin Wang, Lingfeng Gao, Hua Yang, Gengxiu Zheng.  (2021)  Regio- and Stereoselective Syn-Boronation of Terminal Alkynes Catalyzed by Copper Nanospheres on Graphene Nanosheets.  ACS Applied Materials & Interfaces,      [PMID:34585911] [10.1021/acsami.1c11892]