化工社化工社 化学情報印刷レポート · 研究参考用
5-ブロモ-2-チオフェンカルボン酸メチル
5-ブロモ-2-チオフェンカルボン酸メチル · 5-ブロモチオフェン-2-カルボン酸メチル · methyl 5-bromothiophene-2-carboxylate · 5-broMo- · Methyl 2-broMothiophene-5... · 2-Bromo-5-(methoxycarbonyl)thiophene · Methyl 2-broMothiophene-5-carboxylate · Methyl 5-bromo-2-thiophenecarboxylate
識別子と物理属性
| CAS No. | 62224-19-5 |
|---|---|
| 分子式 | C6H5BrO2S |
| 平均分子量 | 221.07 g/mol |
| 単同位体質量 | 219.9193625 g/mol |
| SMILES | COC(=O)c1ccc(Br)s1 |
| InChIKey | QLWUHAQCKDHUNL-UHFFFAOYSA-N |
| PubChem CID | 605713 |
| EC No. | 800-164-0 |
| DTXSID | DTXSID40345588 |
| 現地名 | 5-ブロモ-2-チオフェンカルボン酸メチル |
化学・物理的性質
| XLogP | 2.8 |
|---|---|
| 極性表面積 | 54.5 |
| 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 | 2 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 140 |
| 融点 | 87-88℃ |
| 沸点 | 251.9±20.0 °C(Predicted) |
| 密度 | 1.662±0.06 g/cm3(Predicted) |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2–8 °C |
| InChI | InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3 |
| InChIKey | QLWUHAQCKDHUNL-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)SC(Br)=CC=1 |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 税関コード | 2932990090 |
用途
使用
Methyl 5-Bromo-2-thiophenecarboxylate is used as a reagent in the synthesis of trisubstituted isoxazole derivatives which are novel nonsteroidal antagonists of Farnesoid X Receptor (FXR). FXR plays an important role in regulation of cholesterol, lipid and glucose metabolism.