Computed Properties

• Exact Mass: 252.16300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Monoisotopic Mass: 252.163
• Heavy Atom Count: 19
• Complexity: 230
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count : 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• Covalently-Bonded Unit Count: 1
• XLogP3: 2.8
• Surface Charge: 0
• Topological Polar Surface Area: 15.3

Experimental Properties

• LogP: 2.94790
• PSA: 15.27000
• Refractive Index: 1.5794 (estimate)
• Water Partition Coefficient: 0.45 g/L (20 ºC)
• Boiling Point: 185°C/2mmHg(lit.)
• Melting Point: 91.0 to 95.0 deg-C
• Flash Point: 115 ºC
• Color/Form: Powder
• Solubility: Water solubility 0.45 g/l (20 º C)
• Sensitiveness: Air Sensitive
• Density: 1.0546 (rough estimate)

• Symbol: GHS07
• RTECS：TL6465000
• WGK Germany：3
• Safety Instruction：S22-S24/25
• Packing Group：I; II; III
• Risk Phrases：R22
• Dangerous goods sign： Xn
• Hazard Statement：H302-H315-H319
• Warning Statement：P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
• Prompt：warning
• Storage Condition：Store at room temperature
• Hazard Category Code：R22
• Signal Word：Warning
• HazardClass：IRRITANT
• FLUKA BRAND F CODES：34

• HS CODE：2942000000
• Customs Data：

  China Customs Code:

  2933599090

  Overview:

  2933599090. Other compounds with pyrimidine ring in structure(Including other compounds with piperazine ring on the structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

  Declaration elements:

  Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

  Summary:

  2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Synthetic Circuit 1

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  10 min, rt
1.2 Solvents: Dimethylformamide ;  rt; 10 h, 80 °C

Reference

Synthesis and pharmacological evaluation of 1-benzhydryl piperazine derivatives

Thakran, Atul Kumar; Gupta, Sushil; Kumari, Shilpa; Mourya, Abhay Kumar; Alok, Shashi, International Journal of Pharmaceutical Sciences and Research, 2012, 3(1), 213-217

Synthetic Circuit 2

91-01-0

110-85-0

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Thionyl chloride Solvents: Dichloromethane ;  rt; 4.5 h, rt
1.2 Solvents: Acetonitrile ;  16 h, 70 °C

Reference

Repurposing the Antihistamine Terfenadine for Antimicrobial Activity against Staphylococcus aureus

Perlmutter, Jessamyn I.; Forbes, Lauren T.; Krysan, Damian J.; Ebsworth-Mojica, Katherine; Colquhoun, Jennifer M.; et al, Journal of Medicinal Chemistry, 2014, 57(20), 8540-8562

Synthetic Circuit 3

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 rt; 12 h, reflux
1.2 Reagents: Hydrochloric acid Solvents: Water ;  rt
1.3 Reagents: Sodium hydroxide Solvents: Water ;  pH 10, rt

Reference

Synthesis and anti-convulsant activity of novel benzhydryl piperazine derivatives

Singh, Kuldeep; Shakya, Ashok K.; Alok, Shashi; Naik, Rajashri R.; Kumar, Arun, International Journal of Pharmaceutical Sciences and Research, 2022, 13(4), 1777-1784

Synthetic Circuit 4

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium carbonate ,  Potassium iodide Catalysts: Benzyltriethylammonium bromide Solvents: Tetrahydrofuran ;  8 h, 80 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 2

Reference

A Novel Synthetic Approach to Diarylmethylpiperazine Drugs

Yu, Tian; Dong, Hongbo; Shi, Zheng; Cheng, Lijia; Guo, Xiaoheng; et al, Letters in Organic Chemistry, 2018, 15(6), 485-490

Synthetic Circuit 5

102552-76-1

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Sodium hydroxide Solvents: Ethanol

Reference

Synthesis of Heterocyclic Nitrogen Derivatives

Wacht, Elisabeth, 1993, , ,

Synthetic Circuit 6

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Solvents: Toluene ;  45 - 60 min, 60 - 70 °C; 8 - 10 h, 90 - 100 °C
1.2 Reagents: Sodium hydroxide Solvents: Water ;  neutralized

Reference

Stereoselective synthesis of (Z)-1-benzhydryl-4-cinnamylpiperazines via the Wittig reaction

Shivprakash, S.; Reddy, G. Chandrasekara, Synthetic Communications, 2014, 44(5), 600-609

Synthetic Circuit 7

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

Reference

Preparation of 1-benzhydrylpiperazine

, German Democratic Republic, , ,

Synthetic Circuit 8

142-64-3

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium carbonate Solvents: Tetrahydrofuran ;  overnight, reflux

Reference

A simple blue fluorescent probe to detect Hg2+ in semiaqueous environment by intramolecular charge transfer mechanism

Srivastava, Priyanka; Ali, Rashid; Razi, Syed S.; Shahid, Mohammad; Patnaik, Satyakam; et al, Tetrahedron Letters, 2013, 54(28), 3688-3693

Synthetic Circuit 9

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium carbonate Solvents: Acetonitrile ;  15 min, rt
1.2 rt; 8 h, 80 °C

Reference

Regioselective Synthesis, Antibacterial, Molecular Docking and Fingerprint Applications of 1-Benzhydrylpiperazine Derivatized 1,4-Disubstituted 1,2,3-Triazoles

Govindaiah, Shivaraja; Sreenivasa, Swamy ; Ramakrishna, Ramesha Andagar; Rao, Tadimety Madhu Chakrapani; Nagabhushana, Hanumanthappa, ChemistrySelect, 2018, 3(28), 8111-8117

Synthetic Circuit 10

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium carbonate Solvents: Cyclohexane ;  rt; 16 h, reflux

Reference

Palladium-catalyzed selective oxidative amination of olefins with Lewis basic amines

Jin, Yangbin; Jing, Yaru; Li, Chunsheng; Li, Meng; Wu, Wanqing ; et al, Nature Chemistry, 2022, 14(10), 1118-1125

Synthetic Circuit 11

142-64-3

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  overnight, reflux

Reference

Selective Naked-Eye Detection of Hg2+ through an Efficient Turn-On Photoinduced Electron Transfer Fluorescent Probe and Its Real Applications

Srivastava, Priyanka; Razi, Syed S.; Ali, Rashid; Gupta, Ramesh C.; Yadav, Suresh S.; et al, Analytical Chemistry (Washington, 2014, 86(17), 8693-8699

Synthetic Circuit 12

110-85-0

90-99-3

841-77-0

Reaction Conditions + Expand

1.1 Solvents: Tetrahydrofuran ;  45 min, 250 psi, 150 °C

Reference

Continuous-Flow Multistep Synthesis of Cinnarizine, Cyclizine, and a Buclizine Derivative from Bulk Alcohols

Borukhova, Svetlana; Noel, Timothy; Hessel, Volker, ChemSusChem, 2016, 9(1), 67-74

Synthetic Circuit 13

102552-76-1

841-77-0

Reaction Conditions + Expand

1.1 Reagents: Potassium hydroxide Solvents: Ethanol

Reference

Tricyclic analogs of the antiallergic agent oxatomide: 1-[3-[4-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-one and the related 6,11-dihydrodibenzo[b,e]thiepin, 4,9-dihydrothieno[2,3-c]-2-benzothiepin, and 10,11-dihydrodibenzo[b,f]thiepin derivatives

Jilek, Jiri; Holubek, Jiri; Svatek, Emil; Metys, Jan; Frycova, Hana; et al, Collection of Czechoslovak Chemical Communications, 1988, 53(4), 870-83

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• 2. Simultaneous estimation of dimenhydrinate, cinnarizine and their toxic impurities benzophenone and diphenylmethylpiperazine; in silico toxicity profiling of impurities Nada S. Abdelwahab,Fadwa H. Edrees,Mohammed T. Alsaadi,Noha H. Amin,Ahmed S. Saad RSC Adv. 2020 10 37439
• 3. Palladium catalyzed intermolecular hydroamination of 1-substituted allenes: an atom-economical method for the synthesis of N-allylamines John F. Beck,Danielle C. Samblanet,Joseph A. R. Schmidt RSC Adv. 2013 3 20708
• 4. Experimentally designed chromatographic method for the simultaneous analysis of dimenhydrinate, cinnarizine and their toxic impurities Fadwa H. Edrees,Ahmed S. Saad,Mohammed T. Alsaadi,Noha H. Amin,Nada S. Abdelwahab RSC Adv. 2021 11 1450
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• 8. Ligand-regulated metal–organic frameworks for synergistic photoredox and nickel catalysis Yang Tang,Liang Zhao,Guanfeng Ji,Yu Zhang,Cheng He,Yefei Wang,Jianwei Wei,Chunying Duan Inorg. Chem. Front. 2022 9 3116
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• 
  Cyclizine CAS No.: 82-92-8
• 
  1-(1-PHENYLETHYL)PIPERAZINE CAS No.: 436099-96-6
• 
  1-(1-Phenylethyl)piperazine CAS No.: 69628-75-7
• 
  Piperazine,1-[(1S)-1-phenylethyl]- CAS No.: 759457-60-8
• 
  Piperazine,1-[(1R)-1-phenylethyl]- CAS No.: 773848-51-4
• 
  Imp. E (EP): 1,4-Bis(diphenylmethyl)piperazine CAS No.: 216581-01-0