化工社化工社 化学情報印刷レポート · 研究参考用
3-N-BOC-アミノアゼチジン
3-N-BOC-アミノアゼチジン · TERT-BUTYL AZETIDIN-3-YLCARBAMATE · AZETIDIN-3-YL-CARBAMIC ACID TERT-BUTYL ESTER · Azetidin-3-yl-carbamic acid tert-butyl ester HCl · 3-BOC-AMINOAZETIDINE · 3-Boc-Aaminoazetidine · 3-N-BOC-AMINO-AZETIDINE · 3-BOC-AMINOAZETIDINE 98%
識別子と物理属性
| CAS No. | 91188-13-5 |
|---|---|
| 分子式 | C8H16N2O2 |
| 平均分子量 | 172.22 g/mol |
| 単同位体質量 | 172.12117776 g/mol |
| SMILES | CC(C)(C)OC(=O)NC1CNC1 |
| InChIKey | NEMXVXVJGXZDRR-UHFFFAOYSA-N |
| PubChem CID | 1519405 |
| EC No. | 676-108-2 |
| DTXSID | DTXSID50364023 |
| 現地名 | 3-N-BOC-アミノアゼチジン |
化学・物理的性質
| XLogP | 0.3 |
|---|---|
| 極性表面積 | 50.4 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 170 |
| 融点 | 63-72°C |
| 沸点 | 268℃ |
| 密度 | 1.06 |
| 引火点 | 116°(241°F) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 12.26±0.40(Predicted) |
| 外観・状態 | powder |
| 色 | White |
| 溶解度 | 水に溶ける。 (5g/100ml) |
| InChI | InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-9-5-6/h6,9H,4-5H2,1-3H3,(H,10,11) |
| InChIKey | NEMXVXVJGXZDRR-UHFFFAOYSA-N |
| SMILES | C(OC(C)(C)C)(=O)NC1CNC1 |
| CAS データベース | 91188-13-5(CAS DataBase Reference) |
化学的特性
white powder
安全性と法規制
| GHS 分類 | WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 3077 9 / PGIII |
| 税関コード | 2933998090 |
| 危険文句（R） | 36/37/38-52 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36/37/39 |
| 危険等級 | IRRITANT |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
It is an intermediate in organic syntheses.