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| CAS No.: | 57260-71-6 |
|---|---|
| Name: | tert-Butyl 1-piperazinecarboxylate |
| Article Data: | 141 |
| Molecular Structure: | |
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|
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| Formula: | C9H18N2O2 |
| Molecular Weight: | 186.254 |
| 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; |
| EINECS: | -0 |
| Density: | 1.03 g/cm3 |
| Melting Point: | 43-47 °C(lit.) |
| Boiling Point: | 258 °C at 760 mmHg |
| Flash Point: | 109.8 °C |
| Solubility: | Soluble in ethyl acetate, methanol and water. |
| Appearance: | crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 41.57000 |
| LogP: | 1.09340 |
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C19H22F6N2O4
A
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3,5-bis(trifluoromethyl)benzylchloride
B
- 57260-71-6
1-t-Butoxycarbonylpiperazine
| Conditions | Yield |
|---|---|
| With samarium diiodide; water; triethylamine In tetrahydrofuran at 20℃; Inert atmosphere; | A n/a B 99% |
| Conditions | Yield |
|---|---|
| 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% |
- 57260-71-6
1-t-Butoxycarbonylpiperazine
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With ammonia In methanol at 40℃; under 1500.15 Torr; for 2.5h; Solvent; Inert atmosphere; Autoclave; | 91.8% |
- 57260-71-6
1-t-Butoxycarbonylpiperazine
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With L-Selectride In tetrahydrofuran at 20℃; for 48h; | 87% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 |
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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%.
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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%.
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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