化工社化工社 化学情報印刷レポート · 研究参考用
4-(4-アミノフェニル)ブタン酸
4-(4-アミノフェニル)ブタン酸 · 4-(4-アミノフェニル)酪酸 · 4-アミノベンゼンブタン酸 · 4-アミノベンゼン酪酸 · AKOS BB-8810 · 4-Amino-benzenebutanoic · p-Aminophenylbutyricacid · 4-Aminophenylbutyric Acid
識別子と物理属性
| CAS No. | 15118-60-2 |
|---|---|
| 分子式 | C10H13NO2 |
| 平均分子量 | 179.22 g/mol |
| 単同位体質量 | 179.09462866 g/mol |
| SMILES | Nc1ccc(CCCC(=O)O)cc1 |
| InChIKey | RBHLFWNKEWLHBP-UHFFFAOYSA-N |
| PubChem CID | 27049 |
| ChEMBL | CHEMBL1650245 |
| EC No. | 628-142-4 |
| DTXSID | DTXSID50164727 |
| 現地名 | 4-(4-アミノフェニル)ブタン酸 |
化学・物理的性質
| XLogP | 1.7 |
|---|---|
| 極性表面積 | 63.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 4 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 162 |
| 融点 | 121-124 °C (lit.) 121-133 °C |
| 沸点 | 363.7±17.0 °C(Predicted) |
| 密度 | 1.177±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | DMSO（微量）、メタノール（微量） |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 4.70±0.10(Predicted) |
| 色 | ライトベージュ～ライトブラウン |
| 主な用途 | ペプチド合成 |
| InChI | InChI=1S/C10H13NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3,11H2,(H,12,13) |
| InChIKey | RBHLFWNKEWLHBP-UHFFFAOYSA-N |
| SMILES | C1(CCCC(O)=O)=CC=C(N)C=C1 |
| CAS データベース | 15118-60-2(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 2922498590 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
4-(4-Aminophenyl)butyric acid (4-APB) is an important organic compound derived from butyric acid, which is used as a synthetic intermediate for pharmaceuticals or the synthesis of various compounds. It is also used in drug mechanism studies and is thought to be an agonist for certain G-protein coupled receptors and may also interact with other proteins in the signal transduction pathway. In addition, 4-(4-aminophenyl)butyric acid has been found to inhibit monoamine oxidase, which plays a role in neurotransmitter catabolism.