化工社化工社 化学情報印刷レポート · 研究参考用
(R)-(+)-4-ホルミル-2,2-ジメチル-3-オキサゾリジンカルボン酸TERT-ブチル
(R)-(+)-4-ホルミル-2,2-ジメチル-3-オキサゾリジンカルボン酸TERT-ブチル · (R)‐(+)‐4‐ホルミル‐2,2‐ジメチル‐3‐オキサゾリジンカルボン酸TERT‐ブチル · (4R)-3-TERT-ブチルトキシカルボニル-2,2-ジメチル-4-ホルミルオキサゾリジン · (R)-(+)-3-BOC-2,2-ジメチルオキサゾリジン-4-カルボキシアルデヒド · tert-butyl (R)-4-formyl-2,2-dimethyloxazolidine-3-carboxylate · tert-butyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate · (R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine · (R)-TERT-BUTYL 4-FORMYL-2,2-DIMETHYLOXAZOLIDINE-3-CARBOXYLATE
識別子と物理属性
| CAS No. | 95715-87-0 |
|---|---|
| 分子式 | C11H19NO4 |
| 平均分子量 | 229.27 g/mol |
| 単同位体質量 | 229.13140809 g/mol |
| SMILES | CC(C)(C)OC(=O)N1[C@@H](C=O)COC1(C)C |
| InChIKey | PNJXYVJNOCLJLJ-QMMMGPOBSA-N |
| PubChem CID | 178792 |
| EC No. | 627-510-1 |
| DTXSID | DTXSID70914847 |
| 現地名 | (R)-(+)-4-ホルミル-2,2-ジメチル-3-オキサゾリジンカルボン酸TERT-ブチル |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 55.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 3 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 293 |
| 沸点 | 67 °C/0.3 mmHg(lit.) |
| 比旋光度 | D27 +103° (c = 1.0 in CHCl3) |
| 密度 | 1.06 g/mL at 25 °C(lit.) |
| 屈折率 | 1.445-1.447 |
| 引火点 | 107 °C |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 溶解度 | クロロホルム、ジクロロメタン、酢酸エチル |
| pKa（酸解離定数） | -3.26±0.60(Predicted) |
| 外観・状態 | 油 |
| 色 | 無色～淡黄色 |
| BRN | 3651554 |
| InChI | InChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1 |
| InChIKey | PNJXYVJNOCLJLJ-QMMMGPOBSA-N |
| SMILES | O1C[C@H](C=O)N(C(OC(C)(C)C)=O)C1(C)C |
化学的特性
Clear pale yellow oil
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 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 | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29349990 |
| 危険文句（R） | 36/37/38 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26-36-60-37-23 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
Intermediate in the preparation of various enzymatic inhibitors.