- 1-Boc-hexahydro-1,4-diazepine
- 1-Boc-hexahydro-1H-azepin-4-amine
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Cas Database |
| Name |
1-Boc-hexahydro-1,4-diazepine |
EINECS | -0 |
| CAS No. | 112275-50-0 | Density | 1.029 g/cm3 |
| PSA | 41.57000 | LogP | 1.48350 |
| Solubility | Not miscible or difficult to mix in water. | Melting Point |
143.4 °C |
| Formula | C10H20N2O2 | Boiling Point | 277.9 °C at 760 mmHg |
| Molecular Weight | 200.281 | Flash Point | 121.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,1-Dimethylethyl1,4-diazepane-1-carboxylate;1,1-Dimethylethyl hexahydro-1H-1,4-diazepine-1-carboxylate;1-(tert-Butoxycarbonyl)-1,4-diazacycloheptane;1-(tert-Butoxycarbonyl)homopiperazine;1-Boc-4-homopiperazine;1-Boc-homopiperazine;1-Homopiperazinecarboxylic acid tert-butyl ester;1-tert-Butoxycarbonyl[1,4]diazepane;1-tert-Butoxycarbonylhexahydro-1,4-diazepine;BOC-homopiperazine;N-(tert-Butoxycarbonyl)homopiperazine;tert-Butyl 1,4-diazepan-1-carboxylate;1H-1,4-Diazepine-1-carboxylicacid, hexahydro-, 1,1-dimethylethyl ester; |
Article Data | 24 |
1-Boc-hexahydro-1,4-diazepine Synthetic route
- 505-66-8
1,4-Diazacycloheptane
- 24424-99-5
di-tert-butyl dicarbonate
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| In dichloromethane at 0℃; for 2h; | 98% |
| In acetic acid at 20℃; for 24h; | 90% |
| In dichloromethane at 0℃; | 88% |
- 505-66-8
1,4-Diazacycloheptane
- 1070-19-5
N-(tert-butyloxycarbonyl) azide
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| In ethanol; di-isopropyl ether; water at 15℃; for 4h; | 68.9% |
- 35198-42-6
1-(4'-Cyanomethylphenoxy)-2,3-epoxypropane
- 57260-71-6
1-t-Butoxycarbonylpiperazine
B
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| In methanol; ethyl acetate | A n/a B 38.8% |
- 109-04-6
2-bromo-pyridine
- 287114-32-3
1-(2-pyridinyl)-1,4-diazepane
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| at 150℃; for 12h; |
- 505-66-8
1,4-Diazacycloheptane
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| With di-tert-butyl dicarbonate at 50℃; |
- 35198-42-6
1-(4'-Cyanomethylphenoxy)-2,3-epoxypropane
- 57260-71-6
1-t-Butoxycarbonylpiperazine
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| In methanol; ethyl acetate |
- 505-66-8
1,4-Diazacycloheptane
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane |
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
- 1148-11-4
N-Benzyloxycarbonyl-L-proline
- 479234-51-0
4-(1-benzyloxycarbonyl-pyrrolidine-2-carbonyl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane | 100% |
- 1191-95-3
cyclobutanone
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: cyclobutanone; tert-butyl 1,4-diazepine-1-carboxylate In 2-methyltetrahydrofuran for 1h; Inert atmosphere; Stage #2: With sodium tetrahydroborate In 2-methyltetrahydrofuran for 26h; Inert atmosphere; | 100% |
| Stage #1: cyclobutanone; tert-butyl 1,4-diazepine-1-carboxylate In 1,1-dichloroethane at 20℃; for 1h; Stage #2: With sodium tris(acetoxy)borohydride In 1,1-dichloroethane for 49h; Stage #3: With sodium hydroxide; water In 1,1-dichloroethane for 1h; | 98% |
| Stage #1: cyclobutanone; tert-butyl 1,4-diazepine-1-carboxylate With acetic acid In 1,2-dichloro-ethane at 20 - 25℃; Stage #2: With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20 - 25℃; Stage #3: With sodium hydrogencarbonate In water; 1,2-dichloro-ethane at 20 - 25℃; | 96% |
- 67-64-1
acetone
- 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate
- 851048-46-9
tert-butyl 4-isopropyl-1,4-diazepane-1-carboxylate
| Conditions | Yield |
|---|---|
| With hydrogen; 1% Pd/C In methanol Molecular sieve; | 100% |
| Stage #1: acetone; tert-butyl 1,4-diazepine-1-carboxylate In methanol for 0.0833333h; Inert atmosphere; Molecular sieve; Stage #2: With hydrogenchloride; sodium cyanoborohydride In methanol for 20h; Inert atmosphere; | 93% |
| Stage #1: acetone; tert-butyl 1,4-diazepine-1-carboxylate In methanol at 0℃; for 0.333333h; Stage #2: With sodium cyanoborohydride In methanol at 0 - 20℃; for 56.3333h; |
1-Boc-hexahydro-1,4-diazepine Specification
The 1-Boc-homopiperazine with CAS registry number of 112275-50-0 is also known as 1,1-Dimethylethyl1,4-diazepane-1-carboxylate. The IUPAC name is tert-Butyl 1,4-diazepane-1-carboxylate. It belongs to product categories of Piperidines, Piperidones, Piperazines; Heterocycles Series; Piperaizine; API Intermediates. In addition, the formula is C10H20N2O2 and the molecular weight is 200.28. This chemical should be sealed in cool, dry place away from oxidants and carbon dioxide with protection of inert gas.
Physical properties about 1-Boc-homopiperazine are: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): -2.11; (3)ACD/LogD (pH 7.4): -1.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.464; (12)Molar Refractivity: 54.78 cm3; (13)Molar Volume: 198.4 cm3; (14)Surface Tension: 33.4 dyne/cm; (15)Density: 1.009 g/cm3; (16)Flash Point: 121.9 °C; (17)Enthalpy of Vaporization: 51.65 kJ/mol; (18)Boiling Point: 277.9 °C at 760 mmHg; (19)Vapour Pressure: 0.0044 mmHg at 25 °C.
Uses of 1-Boc-homopiperazine: it is used to produce 4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester by reaction with 11-bromo-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline. The reaction occurs with reagents Cu, I2 at the temperature of 180 °C for 18 hours. The yield is about 44%.
![1-Boc-homopiperazine is used to produce 4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester by reaction with 11-bromo-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline.](/UserFilesUpload/Uses of 1-Boc-homopiperazine.png)
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)(C)OC(=O)N1CCCNCC1
2. InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
3. InChIKey: WDPWEXWMQDRXAL-UHFFFAOYSA-N
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