4'-ヒドロキシ-α-ブロモアセトフェノン
4'-ヒドロキシ-α-ブロモアセトフェノン · ブサン90 · 4-(ブロモアセチル)フェノール · 4-ヒドロキシフェナシルブロミド · α-ブロモ-4'-ヒドロキシアセトフェノン · 2-ブロモ-4'-ヒドロキシアセトフェノン 臭化物 · 2-ブロモ-4'-ヒドロキシアセトフェノン · α-ブロモ-4′-ヒドロキシアセトフェノン
識別子と物理属性
| CAS No. | 2491-38-5 |
|---|---|
| 分子式 | C8H7BrO2 |
| 平均分子量 | 215.04 g/mol |
| 単同位体質量 | 213.96294156 g/mol |
| SMILES | O=C(CBr)c1ccc(O)cc1 |
| InChIKey | LJYOFQHKEWTQRH-UHFFFAOYSA-N |
| PubChem CID | 4964 |
| ChEMBL | CHEMBL102952 |
| EC No. | 219-655-0 |
| DTXSID | DTXSID4034576 |
| 現地名 | 4'-ヒドロキシ-α-ブロモアセトフェノン |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 139 |
| 物質分類 | Other Uses -> Biocides/Disinfectants |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 蒸気圧 | 0.000011 [mmHg] |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Reddish-brown odorless liquid[Reference #1] |
| 融点 | 123-126°C |
| 沸点 | 338.7±17.0 °C(Predicted) |
| 密度 | 1.622±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Inert atmosphere,2-8°C |
| 溶解度 | クロロホルム（微量）、メタノール（微量） |
| 外観・状態 | 白い粉 |
| pKa（酸解離定数） | 7.69±0.15(Predicted) |
| 色 | ホワイトからライトベージュ |
| BRN | 1865388 |
| 安定性 | 吸湿性 |
| InChI | InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2 |
| InChIKey | LJYOFQHKEWTQRH-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(O)C=C1)CBr |
| CAS データベース | 2491-38-5(CAS DataBase Reference) |
| EPAの化学物質情報 | 2-Bromo-4-hydroxyacetophenone (2491-38-5) |
化学的特性
Pale Beige Solid
安全性と法規制
| GHS 分類 | WarningH302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 72 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Ethanone, 2-bromo-1-(4-hydroxyphenyl)-Ethanone, 2-bromo-1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 有害性の概要 | Erythema and edema progressing to subcutaneous hemorrhage, eschar, scabbing, necrosis, and exfoliation were observed in 21 day dermal study of rabbits (no systemic toxicity observed)No evidence of developmental toxicity[Reference #1] After a spill of this slimicide at a papermill, workers developed recurrent allergic contact dermatitis. [Kanerva, p. 1761] |
| Hazard Classes and Categories | Acute Tox. 4 (97.2%) |
| 有害作用 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| Toxicity Data | LC50 (rat) = 190 mg/m3/4hr |
| 水環境危害等級（WGK） | 1 |
| RTECS 番号 | AM5982000 |
| 輸送番号（UN） | 1760 |
| 税関コード | 2914500090 |
| 危険文句（R） | 22-36 |
| 危険表示 | C,Xn |
| hazard_note | Corrosive/Lachrymatory/Keep Cold |
| 安全措置（S） | 26 |
| 危険等級 | 8Acute Tox. 4 OralEye Irrit. 2 |
| 包装等級 | III |
用途
説明
PTP Inhibitor I is a cell-permeable, protein tyrosine phosphatase (PTP) inhibitor that covalently blocks the catalytic domain of the Src homology region 2 domain-containing phosphatase (SHP-1(ΔSH2)) with a Ki value of 43 μM and PTP1B with a Ki value of 42 μM. SHP-1 and PTP1B both have known roles in regulating insulin signaling as well as myeloid and lymphoid cell differentiation, making inhibitors of these phosphatases of interest in diabetes, cancer, allergy, and inflammation research.
使用
A covalent inhibitor of protein tyrosine phosphatases (PTPs)
製法・合成法
製造方法
Also obtained by reaction of pyridinium hydrobromide perbromide with 4-hydroxyacetophenone in THF at r.t. for 3 h.