3-(4-フルオロベンゾイル)プロピオン酸
3-(4-フルオロベンゾイル)プロピオン酸 · 4-(4-フルオロフェニル)-4-オキソ酪酸 · 4-(4-フルオロフェニル)-4-オキソブタン酸 · β-(p-フルオロベンゾイル)プロピオン酸 · 4-フルオロ-γ-オキソベンゼン酪酸 · 4-フルオロ-γ-オキソベンゼンブタン酸 · 4-オキソ-4-(4-フルオロフェニル)酪酸 · 4-オキソ-4-(4-フルオロフェニル)ブタン酸
識別子と物理属性
| CAS No. | 366-77-8 |
|---|---|
| 分子式 | C10H9FO3 |
| 平均分子量 | 196.17 g/mol |
| 単同位体質量 | 196.05357237 g/mol |
| SMILES | O=C(O)CCC(=O)c1ccc(F)cc1 |
| InChIKey | WUYWHIAAQYQKPP-UHFFFAOYSA-N |
| PubChem CID | 101359 |
| ChEMBL | CHEMBL3544869 |
| ChEBI | CHEBI:194800 |
| EC No. | 206-679-1 |
| DTXSID | DTXSID30190084 |
| 現地名 | 3-(4-フルオロベンゾイル)プロピオン酸 |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 極性表面積 | 54.4 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 4 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 219 |
| 医薬品 | Pharmaceuticals -> Metabolite of Pipamperone |
| 融点 | 100-102 °C (lit.) |
| 沸点 | 374.4±22.0 °C(Predicted) |
| 密度 | 1.2441 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | Chloroform (Slightly), Methanol (Slightly)水に不溶。 |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 4.50±0.17(Predicted) |
| 色 | White to Orange to Green |
| BRN | 958145 |
| InChI | 1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
| InChIKey | WUYWHIAAQYQKPP-UHFFFAOYSA-N |
| SMILES | OC(=O)CCC(=O)c1ccc(F)cc1 |
| CAS データベース | 366-77-8(CAS DataBase Reference) |
化学的特性
beige granular powder
安全性と法規制
| GHS 分類 | WarningH302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzenebutanoic acid, 4-fluoro-.gamma.-oxo-: 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. |
| Hazard Classes and Categories | Acute Tox. 4 (88.9%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29183000 |
| 危険文句（R） | 36/37/38-20/21/22-22 |
| 化審法 | (3)-3087 |
| 危険表示 | Xn,C,Xi |
| hazard_note | Corrosive |
| 安全措置（S） | 36/37/39-26-22-24/25 |
| 危険等級 | IRRITANTAcute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
7-Fluoro-1-tetralone was prepared from 3-(4-fluorobenzoyl)-propionic acid by Wolff-Kishner reduction followed by ring closure with polyphosphoric acid and other substituted 1-tetralones where commercially available. Reduction of 3-(4-fluorobenzoyl)propionic acid with an excess of tert-butylamine borane (TBAB) in the presence of AlCl3 provided 4-(4-fluorophenyl)-1-butanol (87) in 63% yield for the synthesis of LM-1507 sodium salt. Penfluridol 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-chloro-3-trifluoromethylphenyl)- 4-hydroxypiperidine, C 28 H 27 ClF 5 NO, M r 523.99, mp 105 - 107°C, is obtained by reducing the ketone of 3-(4-fluorobenzoyl)propionic acid into a lactone.
一般的な説明
3-(4-Fluorobenzoyl)propionic acid is a metabolite of haloperidol, a dopamine D2 receptor blocker.