7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

• ChemBase编号: 177734
• 分子式: C22H26O4
• 平均质量: 354.43944
• 单一同位素质量: 354.18310931
• SMILES: C1(=C(C(=O)C(=C(C1=O)C)C)C)C(CCCCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCCCCC(C1=C(C)C(=O)C(=C(C1=O)C)C)c1ccccc1
• InChI: InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
• IUPAC传统名: seratrodast
• 别名: (+/-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid; AA-2414; Abbott 73001; Bronica; Seratrodast

登记号

• CAS号: 112665-43-7
• PubChem SID: 164233644
• PubChem CID: 2449

理论计算性质

• Acid pKa: 4.3001194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1498775
• LogD (pH = 7.4): 2.4114025
• Log P: 5.374309
• 摩尔折射率: 102.3722 cm^3
• 极化性: 39.23444 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Orange Solid
• 熔点: 118-120°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds

详细说明

Toronto Research Chemicals - S263000

Thromboxane A2-receptor antagonist. Antiasthmatic.

参考文献

• Hussein, Z., et al.: Clin. Pharmacol. Ther., 55, 441 (1994)