化工社化工社 化学情報印刷レポート · 研究参考用
alpha-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid
Boc-3-hydroxy-1-adamantyl-DL-glycine · Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-
![alpha-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid の分子構造式](/img/chemical/23596413.png)
識別子と物理属性
| CAS No. | 709031-31-2 |
|---|---|
| 分子式 | C17H27NO5 |
| 平均分子量 | 325.4 g/mol |
| 単同位体質量 | 325.18892296 g/mol |
| SMILES | CC(C)(C)OC(=O)NC(C(=O)O)C12CC3CC(CC(O)(C3)C1)C2 |
| InChIKey | UKCKDSNFBFHSHC-UHFFFAOYSA-N |
| PubChem CID | 23596413 |
| EC No. | 700-361-0 |
| DTXSID | DTXSID101123074 |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 95.9 |
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 5 |
| 重原子数 | 23 |
| 形式電荷 | 0 |
| 複雑度 | 510 |
| 沸点 | 497.3±20.0 °C(Predicted) |
| 密度 | 1.296±0.06 g/cm3(Predicted) |
| pKa（酸解離定数） | 3.93±0.10(Predicted) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not ClassifiedAggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Status: Active Update: 08-01-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/13388 |
| Hazard Classes and Categories | Not Classified |
用途
使用
Boc-3-hydroxy-1-adamantyl-DL-glycine is an intermediate for the synthesis of Boc-3-hydroxy-1-adamantyl-glycine (B656425), which is an impurity of Saxagliptin (S143500), which is a potent and selective reversible inhibitor of dipeptidyl peptidase-4, which is being developed for the treatment of type 2 diabetes. It is absorbed rapidly after oral administration and has a pharmacokinetic profile compatible with once daily dosing.