N-(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide hydrochloride

• ChemBase编号: 73054
• 分子式: C12H21ClN2O3S
• 平均质量: 308.82474
• 单一同位素质量: 308.09614122
• SMILES: c1(ccc(cc1)NS(=O)(=O)C)C(CNC(C)C)O.Cl
• Canonical SMILES: CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C.Cl
• InChI: InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H
• InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide hydrochloride
• IUPAC传统名: sotalol hydrochloride
• 别名: Betapace; Betapace AF; Berlex Laboratories; Sotalol hydrochloride; N-[4-[1-Hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide hydrochloride; (±)-Sotalol hydrochloride

登记号

• CAS号: 959-24-0; S2509
• EC号: 213-496-0
• MDL号: MFCD00242937
• PubChem SID: 24278689; 162037974
• PubChem CID: 66245

理论计算性质

• Acid pKa: 10.069403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.138338
• LogD (pH = 7.4): -2.1217964
• Log P: -0.395064
• 摩尔折射率: 71.1191 cm^3
• 极化性: 28.832848 Å^3
• 极化表面积: 78.43 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: H2O: soluble20 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: -20°C; Room Temperature (15-30°C)
• RTECS编号: PB0826000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADRB1(153), ADRB2(154), ADRB3(155)

产品相关信息

• 纯度: ≥98% (TLC)
• 成盐信息: hydrochloride

详细说明

MP Biomedicals - 02193715

Hydrochloride
A potent β-adrenergic antagonist.

Selleck Chemicals - S2509

Research Area: Neurological Disease
Biological Activity:
Sotalol (Betapace) is a non-selective beta blocker and a potassium channel blocker with an IC50 of 43 µM. Sotalol definitely distinctly located binding site to interfere with K+ permeation; both enantiomers associated with a rate close to 5 ? 105 /mol/ sec with the open pore thereby flicker-blocking cardiac K(ATP) channels. [1][2]

Sigma Aldrich - S0278

Biochem/physiol Actions
Potent β-adrenoceptor antagonist; class III antiarrhythmic; prolongs the action potential and increases the refractory period.

参考文献

• Benz I et al. J Membr Biol. 1994 Dec;142(3):309-2