Product Name

  • Name

    1-Boc-(4-benzyl)piperazine

  • EINECS
  • CAS No. 57260-70-5
  • Article Data33
  • CAS DataBase
  • Density 1.087 g/cm3
  • Solubility
  • Melting Point 71-73 ºC
  • Formula C16H24N2O2
  • Boiling Point 362.5 °C at 760 mmHg
  • Molecular Weight 276.379
  • Flash Point 173.1 °C
  • Transport Information
  • Appearance solid
  • Safety 26-37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 57260-70-5 (1-Boc-(4-benzyl)piperazine)
  • Hazard Symbols IrritantXi
  • Synonyms 1-(tert-Butoxycarbonyl)-4-(phenylmethyl)piperazine;1-(tert-Butyloxycarbonyl)-4-benzylpiperazine;4-Benzylpiperazine-1-carboxylicacid tert-butyl ester;tert-Butyl 4-benzyl-1-piperazinecarboxylate;
  • PSA 32.78000
  • LogP 2.61510

Synthetic route

1-phenylmethylpiperazine
2759-28-6

1-phenylmethylpiperazine

di-tert-butyl dicarbonate
24424-99-5

di-tert-butyl dicarbonate

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester
57260-70-5

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
In methanol at 20℃;100%
With sodium hydrogencarbonate In 1,4-dioxane; water at 5 - 20℃; for 25h;99%
With iodine at 20℃; for 0.5h;96%
di-tert-butyl dicarbonate
24424-99-5

di-tert-butyl dicarbonate

N-benzyl-piperazine hydrochloride
110475-31-5

N-benzyl-piperazine hydrochloride

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester
57260-70-5

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
With dmap; TEA In dichloromethane for 0.25h;100%
4-benzoylpiperazine-1-carboxylic acid tert-butyl ester
77278-38-7

4-benzoylpiperazine-1-carboxylic acid tert-butyl ester

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester
57260-70-5

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
With diethylzinc; lithium chloride In tetrahydrofuran; hexane at 20℃; for 24h; Catalytic behavior; Inert atmosphere; chemoselective reaction;98%
Multi-step reaction with 2 steps
1: tris(2,6-difluorophenyl)borane triethylphosphine oxide; oxalyl dichloride / chloroform / 2 h / 50 °C / Sealed tube; Inert atmosphere; Glovebox
2: hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide; 2,6-dimethylpyridine / chloroform / 22 h / 70 °C / 60006 Torr / Autoclave
View Scheme
benzyl bromide
100-39-0

benzyl bromide

1-t-Butoxycarbonylpiperazine
57260-71-6

1-t-Butoxycarbonylpiperazine

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester
57260-70-5

4-benzyl-piperazine-1-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
With N-benzyl-trimethylammonium hydroxide at 20℃; Neat (no solvent);96%
With triethylamine In acetonitrile at 0 - 20℃; for 0.6h;76%
With potassium carbonate In dichloromethane for 10h; Reflux; Inert atmosphere;69%

1-Boc-(4-benzyl)piperazine Specification

The IUPAC name of 1-Boc-(4-benzyl)piperazine is tert-butyl 4-benzylpiperazine-1-carboxylate. With the CAS registry number 57260-70-5, it is also named as 1-Benzyl-4-(tert-butoxycarbonyl)piperazine. The product's categories are Piperaizine, API intermediates, Building Blocks, Heterocyclic Building Blocks and Piperazine, it should be sealed in storage containers and stored in cool and dry place. In addition, it is solid, its molecular formula is C16H24N2O2 and molecular weight is 276.37.

The other characteristics of 1-Boc-(4-benzyl)piperazine can be summarized as: (1)ACD/LogP: 2.48 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.17 ; (4)ACD/LogD (pH 7.4): 2.48 ; (5)ACD/BCF (pH 5.5): 22.1 ; (6)ACD/BCF (pH 7.4): 44.91 ; (7)ACD/KOC (pH 5.5): 259.92 ; (8)ACD/KOC (pH 7.4): 528.12 ; (9)H bond acceptors: 4 ; (10)H bond donors: 0 ; (11)Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.538 ; (13)Molar Refractivity: 79.56 cm3 ; (14)Molar Volume: 254 cm3 ; (15)Surface Tension: 42.6 dyne/cm ; (16)Density: 1.087 g/cm3 ; (17)Flash Point: 173.1 °C ; (18)Melting point: 71-73 °C ; (19)Enthalpy of Vaporization: 60.85 kJ/mol ; (20)Boiling Point: 362.5 °C at 760 mmHg ; (21)Vapour Pressure: 1.92E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
1-Boc-(4-benzyl)piperazine is irritating to eyes, respiratory system and skin. So you should wear suitable gloves and eye/face protection when use it. Moreover, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N2CCN(Cc1ccccc1)CC2;
(2)InChI:InChI=1/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3;
(3)InChIKey:GVHSMUYEAWMYLM-UHFFFAOYAU;
(4)Std. InChI:InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3;
(5)Std. InChIKey:GVHSMUYEAWMYLM-UHFFFAOYSA-N.

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