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tert-Butyl 1-piperazinecarboxylate

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Name

tert-Butyl 1-piperazinecarboxylate

EINECS -0
CAS No. 57260-71-6 Density 1.03 g/cm3
PSA 41.57000 LogP 1.09340
Solubility Soluble in ethyl acetate, methanol and water. Melting Point 43-47 °C(lit.)
Formula C9H18N2O2 Boiling Point 258 °C at 760 mmHg
Molecular Weight 186.254 Flash Point 109.8 °C
Transport Information N/A Appearance crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 57260-71-6 (tert-Butyl 1-piperazinecarboxylate) Hazard Symbols IrritantXi
Synonyms

tert-Butylpiperazine-1-carboxylate;Boc-piperazine hydrochloride;1-boc-piperazine-1-carboxylate;N-Tert-Butoxycarbonylpiperazine;1-Piperazinecarboxylic acid, 1,1-dimethylethyl ester;N-BOC piperazine;1-BOC-Piperazine;1-N-Boc-piperazine;tert-butyl 2,3,5,6-tetrahydropyrazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N-t-Butoxycarbonylpiperazine;

Article Data 141

tert-Butyl 1-piperazinecarboxylate Synthetic route

1448041-79-9

C19H22F6N2O4

A

75462-61-2

3,5-bis(trifluoromethyl)benzylchloride

B

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With samarium diiodide; water; triethylamine In tetrahydrofuran at 20℃; Inert atmosphere;A n/a
B 99%
110-85-0

piperazine

24424-99-5

di-tert-butyl dicarbonate

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
Stage #1: piperazine With 2-chlorotrityl resin; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 12h;
Stage #2: di-tert-butyl dicarbonate With triethylamine In dichloromethane at 20℃; for 4h;
Stage #3: With trifluoroacetic acid In dichloromethane
98%
With 1-methylimidazolium tetrafluoroborate at 30 - 35℃; for 0.0333333h;98%
With formic acid; acetamidine hydrochloride In methanol; water at 20℃; for 2h; Reagent/catalyst; Solvent;98.6%

1-(tert-butyl) 4-(2,2,6,6-tetramethylpiperidin-1-yl) piperazine-1,4-dicarboxylate

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With copper dichloride; ascorbic acid In tetrahydrofuran; water; acetonitrile at 20℃; for 12h; Sealed tube; Sonication;95%
With sodium L-ascorbate; copper dichloride In tetrahydrofuran; water; acetonitrile at 20℃; for 12h;95%
118753-70-1

N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With ammonium hydroxide at 60℃; for 5.5h; Time;94.3%
1140502-97-1

2-oxo-4-morpholinecarboxylic acidtert-butyl ester

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With ammonia In methanol at 40℃; under 1500.15 Torr; for 2.5h; Solvent; Inert atmosphere; Autoclave;91.8%

C18H24N2O5

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With potassium phosphate; tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; ascorbic acid In water; acetonitrile at 20℃; for 2h; Sealed tube; Irradiation; Inert atmosphere;90%
219509-79-2

1-(tert-butyl) 4-methyl piperazine-1,4-dicarboxylate

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With L-Selectride In tetrahydrofuran at 20℃; for 48h;87%
110-85-0

piperazine

6627-89-0

tert-butyl phenyl carbonate

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
In water at 55℃; for 24h;87%
110-85-0

piperazine

24424-99-5

di-tert-butyl dicarbonate

A

76535-75-6

di-tert-butyl piperazine-1,4-dicarboxylate

B

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With sodium hydroxide In water; tert-butyl alcohol at 20℃; for 1.5h; Inert atmosphere;A n/a
B 84%
With sodium hydroxide In water; tert-butyl alcohol at 25℃; for 1h;A 18 g
B 65%
In dichloromethane for 0.333333h;A n/a
B 64%
57260-70-5

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

57260-71-6

1-t-Butoxycarbonylpiperazine

Conditions
ConditionsYield
With palladium 10% on activated carbon; ammonium formate In methanol at 65℃; for 2h; Reflux;84%
With palladium 10% on activated carbon; hydrogen In methanol at 20℃;82%
palladium In methanol

tert-Butyl 1-piperazinecarboxylate Specification

The IUPAC name of 1-N-Boc-piperazine is tert-butyl piperazine-1-carboxylate. With the CAS registry number 57260-71-6, it is also named as N-t-Butoxycarbonylpiperazine. The product's categories are Amines and Anilines; Heterocycles; Piperidines, Piperidones, Piperazines; Pharmacetical; Piperazine Derivative; Pyrans, Piperidines & Piperazines; Heterocyclic Compounds; Miscellaneous Reagents. It is crystalline powder which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 27.63; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 50.17 cm3; (15)Molar Volume: 180.7 cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Enthalpy of Vaporization: 49.56 kJ/mol; (18)Vapour Pressure: 0.0141 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 186.136828; (21)MonoIsotopic Mass: 186.136828; (22)Topological Polar Surface Area: 41.6; (23)Heavy Atom Count: 13; (24)Complexity: 181.

Preparation of 1-N-Boc-piperazine: It can be obtained by piperazine and di-tert-butyl dicarbonate. This reaction needs solvent CH2Cl2. The reaction time is 22 hours. The yield is 83%.

Uses of 1-N-Boc-piperazine: It can react with 1,2-dibromo-ethane to get 1,2-N,N'-bis[N'',N'''-di(tert-butoxycarbonyl)piperazinyl]ethane. This reaction needs reagent NaHCO3 and solvent acetonitrile by heating. The reaction time is 24 hours. The yield is 89%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N1CCNCC1
2. InChI:InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3 
3. InChIKey:CWXPZXBSDSIRCS-UHFFFAOYAS

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