2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol hydrochloride

• ChemBase编号: 154346
• 分子式: C16H24ClNO2
• 平均质量: 297.82026
• 单一同位素质量: 297.14955669
• SMILES: CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O.Cl
• Canonical SMILES: CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4;/h6-9,13,17-18H,5,10H2,1-4H3;1H
• InChIKey: KJBONRGCLLBWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol hydrochloride
• IUPAC传统名: bufuralol hydrochloride
• 别名: α-[[(1,1-Dimethylethyl)-amino]methyl]-7-ethyl-2-benzofuranmethanol; Ro-3-4787; Angium; Bufuralol, Hydrochloride; α-[(tert-Butylamino)methyl]-7-ethyl-2-benzofuranmethanol hydrochloride; (±)-Bufuralol hydrochloride

登记号

• CAS号: 59652-29-8; 60398-91-6
• EC号: 262-216-3
• MDL号: MFCD00272648
• PubChem SID: 162248485; 24724644
• PubChem CID: 151573

理论计算性质

• Acid pKa: 13.056745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.12975577
• LogD (pH = 7.4): 1.1637151
• Log P: 2.992334
• 摩尔折射率: 77.4349 cm^3
• 极化性: 31.537354 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid; white to off-white
• 熔点: 143-146 °C; 148-150°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C16H23NO2·HCl

详细说明

Sigma Aldrich - UC168

Application
CYP2D6 substrate
Biochem/physiol Actions
β-Blocker. Varying β-adrenoceptor agonist/antagonist activity.

Toronto Research Chemicals - B689540

A β-Adrenergic blocker with peripheral vasodilating activity. Antianginal; antihypertensive.

参考文献

• Francis, R.J., et al.: Eur. J. Clin. Pharmacol., 23, 529 (1982)
• Pfisterer, M., et al.: J. Cardiovasc. Pharmacol., 6, 417 (1982)
• Narimatsu, S., et al.: J. Pharmacol. Exp. Ther., 303, 172 (1982)
• Flanagan, J., et al.: Biochem. J., 380, 353 (1982)