化工社化工社 化学情報印刷レポート · 研究参考用
HCID 11831752作成日：2026年10月31日
N-Boc-5-methoxyindole
N-BOC-5-METHOXYINDOLE · 1-Boc-5-methoxyindole · 1-Boc-5-methoxy-1H-indole · 5-Methoxy-1H-indole, N-BOC protected · 5-Methoxy-1H-indole,N-BOCprotected98% · N-(tert-Butoxycarbonyl)-5-methoxyindole · 5-Methoxy-1H-indole, N-BOC protected 98% · tert-butyl 5-methoxyindole-1-carboxylate
https://huagongshe.com/ja/chemical/11831752
識別子と物理属性
| CAS No. | 99275-47-5 |
|---|
| 分子式 | C14H17NO3 |
|---|
| 平均分子量 | 247.29 g/mol |
|---|
| 単同位体質量 | 247.1208434 g/mol |
|---|
| SMILES | COc1ccc2c(ccn2C(=O)OC(C)(C)C)c1 |
|---|
| InChIKey | LPSLGTZFBDZNEK-UHFFFAOYSA-N |
|---|
| PubChem CID | 11831752 |
|---|
| EC No. | 624-821-4 |
|---|
| DTXSID | DTXSID00474161 |
|---|
化学・物理的性質
| XLogP | 3.2 |
|---|
| 極性表面積 | 40.5 |
|---|
| 水素結合供与体数 | 0 |
|---|
| 水素結合受容体数 | 3 |
|---|
| 回転可能結合数 | 3 |
|---|
| 重原子数 | 18 |
|---|
| 形式電荷 | 0 |
|---|
| 複雑度 | 311 |
|---|
| 融点 | 75-79 °C |
|---|
| 沸点 | 357.3±34.0 °C(Predicted) |
|---|
| 密度 | 1.10±0.1 g/cm3(Predicted) |
|---|
| 貯蔵条件 | Inert atmosphere,2-8°C |
|---|
| 外観・状態 | solid |
|---|
| InChI | InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)15-8-7-10-9-11(17-4)5-6-12(10)15/h5-9H,1-4H3 |
|---|
| InChIKey | LPSLGTZFBDZNEK-UHFFFAOYSA-N |
|---|
| SMILES | N1(C(OC(C)(C)C)=O)C2=C(C=C(OC)C=C2)C=C1 |
|---|
| CAS データベース | 99275-47-5(CAS DataBase Reference) |
|---|
安全性と法規制
| GHS 分類 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
|---|
| 水環境危害等級（WGK） | 3 |
|---|
| 輸送番号（UN） | UN 2811 6.1/PG 3 |
|---|
| 危険文句（R） | 22-36 |
|---|
| 危険表示 | Xi,Xn |
|---|
| hazard_note | Harmful/Irritant/Keep Cold |
|---|
| 安全措置（S） | 26 |
|---|
| 危険等級 | Acute Tox. 3 OralEye Irrit. 2 |
|---|
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
|---|
用途
使用
Reactant for preparation of:• ;Asymmetric intramolecular Friedel-Crafts alkylation reaction1• ;Palladium-catalyzed carboaminoxylations with arylboronic acids and TEMPO catalyst2• ;Fluorescent pyrimidopyrimidoindole nucleosides via Suzuki-Miyaura coupling reaction3• ;Novel conformationally restricted β- and γ-amino acids4• ;2-(Indolyl) borates, silanes, and silanols5• ;DNA minor groove alkylating agents as stable amine-based prodrugs designed for tumor-specific release6
