化工社化工社 化学情報印刷レポート · 研究参考用
ベタキソロール
1-[4-[2-(シクロプロピルメトキシ)エチル]フェノキシ]-3-[(1-メチルエチル)アミノ]-2-プロパノール · ベタキソロール · 1-[4-[2-(シクロプロピルメトキシ)エチル]フェノキシ]-3-(イソプロピルアミノ)-2-プロパノール · 1-[4-[2-(シクロプロピルメトキシ)エチル]フェノキシ]-3-イソプロピルアミノ-2-プロパノール · 1-{4-[2-(シクロプロピルメトキシ)エチル]フェノキシ}-3-[(プロパン-2-イル)アミノ]プロパン-2-オール · ZB-5 · C06849 · βxolol
識別子と物理属性
| CAS No. | 63659-18-7 |
|---|---|
| 分子式 | C18H29NO3 |
| 平均分子量 | 307.4 g/mol |
| 単同位体質量 | 307.21474379 g/mol |
| SMILES | CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 |
| InChIKey | NWIUTZDMDHAVTP-UHFFFAOYSA-N |
| PubChem CID | 2369 |
| ChEMBL | CHEMBL423 |
| ChEBI | CHEBI:3082 |
| EC No. | 613-310-1 |
| DTXSID | DTXSID2022674 |
| 現地名 | ベタキソロール |
化学・物理的性質
| XLogP | 2.8 |
|---|---|
| 極性表面積 | 50.7 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 11 |
| 重原子数 | 22 |
| 形式電荷 | 0 |
| 複雑度 | 286 |
| 医薬品 | Pharmaceuticals |
| LogP（分配係数） | 2.42.81 |
| 溶解度 | 2.98e-02 g/Lクロロホルム（微量）、メタノール（微量） |
| Human Drugs | Breast FeedingLactationMilk, HumanAntihypertensive AgentsAdrenergic Beta-AntagonistsAntiglaucoma AgentsAntiarrhythmicsPharmaceuticals |
| 融点 | 70-72 °C70 - 72 °C61-63°C |
| Physical Description | Solid |
| Dissociation Constants | 9.219.4 |
| 沸点 | 448.0±40.0 °C(Predicted) |
| 密度 | 1.067±0.06 g/cm3(Predicted) |
| 貯蔵条件 | -20°C Freezer |
| pKa（酸解離定数） | pKa 9.21 (Uncertain) |
| 外観・状態 | 個体 |
| 色 | 白い |
| CAS データベース | 63659-18-7(CAS DataBase Reference) |
化学的特性
White Crystalline Solid
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Hepatotoxicity | Betaxolol therapy has been associated with a low rate of mild-to-moderate elevations of serum aminotransferase levels which are usually asymptomatic and transient and resolve even with continuation of therapy. There have been no well documented cases of clinically apparent, acute liver injury attributable to betaxolol. Thus, hepatotoxicity due to betaxolol must be very rare, if it occurs at all. Most commonly used beta-blockers have been linked to rare instances of clinically apparent liver injury, typically with onset within 2 to 12 weeks, a hepatocellular pattern of liver enzyme elevations, rapid recovery on withdrawal, and little evidence of hypersensitivity (rash, fever, eosinophilia) or autoantibody formation. |
| 有害作用 | Betaxolol has both local and systemic adverse effects. The ocular adverse drug reactions include transient irritation (25% to 40%), burning, pruritus, punctate keratitis, and blurry vision. Compared to topical timolol (a nonselective β-blocker), betaxolol showed a higher incidence of ocular adverse effects. Compared to nonselective topical β-adrenergic receptor blockers, betaxolol is less likely to cause adverse effects on pulmonary function. However, betaxolol use still requires caution in patients with underlying pulmonary disease. Symptomatic pulmonary obstruction due to betaxolol has been reported in patients with underlying asthma or chronic obstructive pulmonary disease. A post-marketing study in the United States identified 56 spontaneous adverse effect reports, with 8 cases requiring hospitalization due to asthma exacerbation. |
| 毒性の概要 | Signs and Symptoms of Overdose |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)betaxololDILI NegativeOralDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
用途
使用
Cardioselective 1-adrenergic blocker. An antihypertensive; antiglaucoma