1,4-ジアゼパン-1-カルボン酸TERT-ブチル化学構造式

1,4-ジアゼパン-1-カルボン酸TERT-ブチル

化学名:1,4-ジアゼパン-1-カルボン酸TERT-ブチル

英語名:1-Boc-hexahydro-1,4-diazepine

CBNumberCB8230427

MFC10H20N2O2

MW200.28

别名

N-ブトキシカルボニルホモピペラジン

1,4-ジアゼパン-1-カルボン酸TERT-ブチル

1-BOC-ヘキサヒドロ-1,4-ジアゼピン

1,4-ジアゼパン-1-カルボン酸TERT-ブチル物理性質

融点	143.4 °C
沸点	95-110 °C0.5 mm Hg(lit.)
比重(密度)	1.016 g/mL at 20 °C(lit.)
屈折率	n20/D 1.471(lit.)
闪点	>230 °F
貯蔵温度	Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka)	10.45±0.20(Predicted)
外見	液体
比重	1.016
色	無色～黄色
水溶解度	混和しないか、水に混ざりにくい。
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 データベース	112275-50-0(CAS DataBase Reference)

安全性情報

危険有害性情報のコード(GHS)

外観
無色～うすい黄色、液体
化学的特性
Colorless to yellow liquid
使用
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.
一般的な説明
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.
合成
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%.
予防処置
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Store under inert gas. It is sensitive to air.
参考文献
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.

Send Inquriy