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| | 1-Boc-hexahydro-1,4-diazepine Basic information |
| | 1-Boc-hexahydro-1,4-diazepine Chemical Properties |
| 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 in dark place,Sealed in dry,Room Temperature | | pka | 10.45±0.20(Predicted) | | form | Liquid | | Specific Gravity | 1.016 | | color | Colorless to yellow | | Water Solubility | Not miscible or difficult to mix in water. | | Sensitive | Air Sensitive | | 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) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26-36 | | RIDADR | 2735 | | WGK Germany | 3 | | F | 10-34 | | Hazard Note | Irritant | | HazardClass | IRRITANT, KEEP COLD | | HazardClass | 8 | | HS Code | 29339900 | | Storage Class | 10 - Combustible liquids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 1-Boc-hexahydro-1,4-diazepine Usage And Synthesis |
| 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. | | Uses | 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. |
| | 1-Boc-hexahydro-1,4-diazepine Preparation Products And Raw materials |
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