2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid

• ChemBase编号: 72624
• 分子式: C24H29N5O8S
• 平均质量: 547.58076
• 单一同位素质量: 547.17368391
• SMILES: c12cc(c(cc1c(nc(n2)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2)N)OC)OC.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)
• InChIKey: VJECBOKJABCYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid; 2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine mesylate; doxazosin; methanesulfonic acid
• 别名: Alfadil; Cardenalin; Cardular; Diblocin; Normothen; Supressin; Cardura; Carduran; Cardura XL; Doxazosin mesylate; 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[4-(1,4-benzodioxan-2-yl)carpiperazin-1-yl)]-6,7-dimethoxyquinazoline mesylate; Doxazosin mesylate; 2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid

登记号

• CAS号: 74191-85-8; 77883-43-3
• MDL号: MFCD00216023
• PubChem SID: 162037549; 24278398
• PubChem CID: 62978

理论计算性质

• Acid pKa: 12.670158
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.6322931
• LogD (pH = 7.4): 1.9103665
• Log P: 2.135759
• 摩尔折射率: 121.6383 cm^3
• 极化性: 46.96491 Å^3
• 极化表面积: 112.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: white powder
• 熔点: 279 - 281°C
• 疏水性(logP): 3.532

安全信息

• 保存条件: -20°C
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: adrenergic receptor
• 相关基因信息: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)rat ... Adra1a(29412), Adra1b(24173), Adra1d(29413)
• 生物活性机理: alpha-1-Adrenoceptor antagonist; Alters serum lipid profile via increase in LDL-receptor activity and other effects

产品相关信息

• 纯度: ≥97% (HPLC); 95%
• 成盐信息: Mesylate
• 应用领域: Antihypertensive agent; Used in the treatment of benign prostatic hyperplasia
• Empirical Formula (Hill Notation): C23H25N5O5 · CH3SO3H

详细说明

Selleck Chemicals - S1324

Research Area: Cardiovascular Disease
Biological Activity:
Doxazosin mesylate , a quinazoline compound, is an alpha-1 adrenergic receptor blocker used to treat high blood pressure and benign prostatic hyperplasia. It inhibits the binding of norepinephrine to the alpha-1 receptors on the membrane of vascular smooth muscle cells. The primary effect of this inhibition is relaxed vascular smooth muscle tone (vasodilation), which decreases peripheral vascular resistance, leading to decreased blood pressure. [1]

Sigma Aldrich - D9815

Biochem/physiol Actions
α1-adrenoceptor antagonist; relaxes smooth muscles of the prostate

参考文献

• http://en.wikipedia.org/wiki/Doxazosin
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