| Identification | More | [Name]
1-Boc-hexahydro-1,4-diazepine | [CAS]
112275-50-0 | [Synonyms]
[1,4]DIAZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
1-BOC-1,4-DIAZEPANE
1-BOC-HEXAHYDRO-1,4-DIAZEPINE
1-BOC-HOMOPIPERAZINE
1-(TERT-BUTOXYCARBONYL)HOMOPIPERAZINE
BOC-HOMOPIPERAZINE
BOC-HOPAZ
BOC-HOPIZ
BUTTPARK 27\08-71
HPBOC
N-(T-BUTYLOXYCARBONYL)-HOMOPIPERAZINE
N-(TERT-BUTOXYCARBONYL)HOMOPIPERAZINE
N-(TERT-BUTYLOXYCARBONYL)-HOMOPIPERAZINE
TERT-BUTYL 1,4-DIAZEPANE-1-CARBOXYLATE
TERT-BUTYL 1-HOMOPIPERAZINECARBOXYLATE
TERT-BUTYL HOMOPIPERAZINE-1-CARBOXYLATE
1-(tert-Butoxycarbonyl)homopiperazine~tert-Butyl hexahydro-1,4-diazepine-1-carboxylate
Tert-butylhexahydro-1,4-diazepine-1-carboxylate
N-TERT-BUTYL-1-HOMOPIPERAZINE CARBOXYLATE
1-BOC-HOMOPIPERAZINE 98% | [EINECS(EC#)]
628-955-4 | [Molecular Formula]
C10H20N2O2 | [MDL Number]
MFCD00276987 | [Molecular Weight]
200.28 | [MOL File]
112275-50-0.mol |
| Chemical Properties | Back Directory | [Melting point ]
143.4 °C | [Boiling point ]
95-110 °C0.5 mm Hg(lit.)
| [density ]
1.016 g/mL at 20 °C(lit.)
| [refractive index ]
n20/D 1.471(lit.)
| [Fp ]
>230 °F
| [storage temp. ]
Keep Cold | [form ]
Liquid | [pka]
10.45±0.20(Predicted) | [color ]
Colorless to yellow | [Specific Gravity]
1.016 | [Water Solubility ]
Not miscible or difficult to mix in water. | [Sensitive ]
Air Sensitive | [Detection Methods]
GC,NMR,MS | [BRN ]
7581789 | [InChI]
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3 | [InChIKey]
WDPWEXWMQDRXAL-UHFFFAOYSA-N | [SMILES]
N1(C(OC(C)(C)C)=O)CCCNCC1 | [CAS DataBase Reference]
112275-50-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H315-H319-H335 | [Precautionary statements ]
P261-P264-P271-P280-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [RIDADR ]
2735 | [WGK Germany ]
3
| [F ]
10-34 | [Hazard Note ]
Irritant | [HazardClass ]
8 | [HazardClass ]
IRRITANT, KEEP COLD | [HS Code ]
29339900 | [Storage Class]
10 - Combustible liquids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
Colorless to yellow liquid | [Uses]
1-Boc-hexahydro-1,4-diazepine is a diazepine derivative used in the preparation of pharmaceutical compounds such as histamine H3-receptor antagonists and dipeptidyl peptidase IV (DPP-IV) inhibitors. | [Application]
1-Boc-homopiperazine is used in synthesis of potent anticoagulant. It is also 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. | [General Description]
1-Boc-hexahydro-1,4-diazepine is an N-boc protected homopiperazine. Its enthalpy of vaporization at boiling point (558.15K) is 49.498kjoule/mol. | [Synthesis]
To a solution of di-tert-butyldicarbonate (2.201 g, 9.780 mmol) in acetic acid (9.8 mL), a solution of 1,4-diazepane (1.0 g, 9.780 mmol) in acetic acid (9.8 mL) is added at room temperature. After 24 hours, water is added and the pH is adjusted to 10 using 10% NaOH. The aqueous phase is then extracted with dichloromethane (2 x 15 mL). The organic phase is dried and the solvent is evaporated to obtain tert-butyl 1,4-diazepane-1-carboxylate (1-Boc-hexahydro-1,4-diazepine) with a yield of 90.0%. | [Precautions]
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Store under inert gas. It is sensitive to air. | [References]
Synthesis and biological activity of novel 1,4-diazepane derivatives as factor Xa inhibitor with potent anticoagulant and antithrombotic activity. Bioorganic &Medicinal Chemistry. 2004, 12 (9), 2179-2191.
Discovery and structure-activity relationship of thienopyridine derivatives as bone anabolic agents. Bioorganic & medicinal chemistry. 2013, 21 (7), 1628-1642. |
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