[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride

• ChemBase编号: 44459
• 分子式: C16H22ClNO2
• 平均质量: 295.80438
• 单一同位素质量: 295.13390663
• SMILES: c12c(OCC(CNC(C)C)O)cccc1cccc2.Cl
• Canonical SMILES: OC(COc1cccc2c1cccc2)CNC(C)C.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
• InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride; 1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol hydrochloride
• IUPAC传统名: propranolol hydrochloride; 1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride
• 别名: (+/-)-盐酸普萘洛尔; Propranolol hydrochloride; Propranolol HCl; (±)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol hydrochloride; DL-Propranolol hydrochloride; (±)-Propranolol hydrochloride; 1-Isopropylamino-3-(1-naphthyloxy)-2-propanol hydrochloride; (2R)-1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol Hydrochloride; (+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol Hydrochloride; (+)-Anapriline; (+)-Propranolol Hydrochloride; (R)-(+)-Propranolol Hydrochloride; AY 20694; Dexpropranolol Hydrochloride; ICI 47319; d-Anapriline; d-Propranolol Hydrochloride; (R)-Propranolol Hydrochloride; 1[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol Hydrochloride; Angilol; Apsolol; Bedranol; Beprane; Berkolol; Beta-Tablinen; AY-64043; ICI-45520; NCS-91523; rac-Propranolol Hydrochloride

登记号

• CAS号: 318-98-9; 13071-11-9
• EC号: 206-268-7
• MDL号: MFCD00012558
• Beilstein号: 4164259
• 默克索引号: 147840
• PubChem SID: 162049222
• PubChem CID: 62882

理论计算性质

• Acid pKa: 14.08793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6095358
• LogD (pH = 7.4): 0.3584574
• Log P: 2.583696
• 摩尔折射率: 76.8257 cm^3
• 极化性: 31.766071 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble50 mg/mL, clear, colorless; Methanol; Water
• 外观: Off-White to Light-Yellow Solid
• 熔点: 163-165°C; 163-166°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• RTECS编号: UB7525000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Adrenergic Receptor

产品相关信息

• 纯度: >95%; ≥98.0% (TLC); 99%
• 级别: purum
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C16H21NO2 · HCl

详细说明

Toronto Research Chemicals - P831790

The R-enantiomer of Propranolol (P831800). β-Adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II).

Toronto Research Chemicals - P831800

β-Adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II).

参考文献

• Bond, et al.: Nature, 213, 721 (1967)
• Hansteen, V., et al.: Br. Med. J., 284, 155 (1967)
• Diamond, S., et al.: J. Clin. Pharmacol., 28, 193 (1967)
• Bond, et al.: Nature, 213, 721 (1967)
• Hansteen, V., et al.: Br. Med. J., 284, 155 (1967)
• Diamond, S., et al.: J. Clin. Pharmacol., 28, 193 (1967)