2-{2-oxo-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid

• ChemBase编号: 68836
• 分子式: C16H12O4
• 平均质量: 268.26408
• 单一同位素质量: 268.07355886
• SMILES: C(=O)(Cc1cc2c(OCc3c(C2=O)cccc3)cc1)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
• InChI: InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
• InChIKey: QFGMXJOBTNZHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid; 2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid
• IUPAC传统名: {2-oxo-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid; {2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid
• 别名: 6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic Acid; Artil; 11-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid; NSC 300907; Isoxepac; 2-(11-Oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic acid

登记号

• CAS号: 55453-87-7
• PubChem SID: 162034566
• PubChem CID: 41448

理论计算性质

• Acid pKa: 3.5246782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6959664
• LogD (pH = 7.4): -0.7039644
• Log P: 2.6639032
• 摩尔折射率: 72.9589 cm^3
• 极化性: 27.955692 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Beige Solid
• 熔点: 130-132°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - I917700

Nonsteroidal anti-inflammatory.An impurity found in olopatadine (O575000).

参考文献

• Huston, G., et al.: Brit. J. Clin. Pharmacol., 11, 528 (1981)
• Zhao, Y., et al.: Eur. J. Med. Chem., 38, 233 (1981)