2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide hydrochloride

• ChemBase编号: 155329
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=O)N)O)O.Cl
• Canonical SMILES: CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=O)N)O)O.Cl
• InChI: InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
• InChIKey: WQVZLXWQESQGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide hydrochloride
• IUPAC传统名: labetalol hydrochloride
• 别名: 2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide hydrochloride; 2-Hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]benzamide hydrochloride; Labetalol hydrochloride

登记号

• CAS号: 32780-64-6
• EC号: 251-211-1
• MDL号: MFCD00057663
• PubChem SID: 162249467; 24278510
• PubChem CID: 71412

理论计算性质

• Acid pKa: 8.049597
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.09246258
• LogD (pH = 7.4): 1.2584062
• Log P: 1.8865051
• 摩尔折射率: 94.7152 cm^3
• 极化性: 36.471325 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble; H2O: soluble
• 外观: white powder

安全信息

• RTECS编号: CV5376000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

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); 95+%
• Empirical Formula (Hill Notation): C19H24N2O3 · HCl

详细说明

Sigma Aldrich - L1011

Biochem/physiol Actions
Competitive β-adrenoceptor antagonist.