4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid

• ChemBase编号: 154681
• 分子式: C24H28N2O7S2
• 平均质量: 520.61832
• 单一同位素质量: 520.13379325
• SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(\Cc1cccs1)/C(=O)O.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)\Cc1cccs1
• InChI: InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)
• InChIKey: DJSLTDBPKHORNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid; 4-({2-butyl-5-[2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid
• IUPAC传统名: eprosartan; methanesulfonic acid
• 别名: (E)-α-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic Acid Methanesulfonate; (αE)-α-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic Acid Monomethanesulfonate; Eprosartan methanesulfonate; SKF 108566; Eprosartan Mesylate; Eprosartan Monomethanesulfonate; SKF-108566J; Teveten; Eprosartan mesylate

登记号

• CAS号: 144143-96-4
• MDL号: MFCD08141807
• PubChem SID: 162248819
• PubChem CID: 5282474

理论计算性质

• Acid pKa: 3.6324818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6257877
• LogD (pH = 7.4): 0.3021144
• Log P: 3.7972305
• 摩尔折射率: 117.0243 cm^3
• 极化性: 44.08464 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white to off-white powder

安全信息

• 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: room temp

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC); 95+%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C23H24N2O4S · CH4O3S

详细说明

Sigma Aldrich - E2535

Biochem/physiol Actions
Angiotensin II type 1 (AT1) receptor antagonist; anti-hypertensive.

Toronto Research Chemicals - E590105

Eprosartan Mesylate is an angiotensin II receptor antagonists. Eprosartan Mesylate is used as an antihypertensive agent.

参考文献

• Sheng, J. et al.: J. Pharmac. Sci., 88., 1021 (1999)
• Punzi, H.A. et al.: J. Hum. Hypertens., 18, 655 (1999)