2-{10-oxo-2-thiatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic acid

• ChemBase编号: 179620
• 分子式: C17H14O3S
• 平均质量: 298.35626
• 单一同位素质量: 298.06636531
• SMILES: S1c2c(C(=O)Cc3c1ccc(c3)C(C)C(=O)O)cccc2
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)CC(=O)c1c(S2)cccc1)C
• InChI: InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
• InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{10-oxo-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic acid; 2-{10-oxo-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}propanoic acid; 2-{10-oxo-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoic acid
• IUPAC传统名: 2-{10-oxo-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic acid; peon
• 别名: 10,11-Dihydro-α-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid; 2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic Acid; CN-100; Soreton; Peon; Zaltoprofen; 2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid

登记号

• CAS号: 74711-43-6
• PubChem SID: 164235530
• PubChem CID: 5720

理论计算性质

• Acid pKa: 3.668548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9322828
• LogD (pH = 7.4): 0.44359788
• Log P: 3.7614713
• 摩尔折射率: 83.6909 cm^3
• 极化性: 31.99242 Å^3
• 极化表面积: 54.37 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: Acetone; Chloroform; DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 129-131°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: COX

产品相关信息

• 纯度: 95+%
• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - Z146000

Anti-inflammatory activity resides in (S)-enantiomer.

参考文献

• Yamamoto, M., et al.: Chirality, 2, 280 (1990)
• Inoue, M., et al.: J Pharmacol. Exp. Ther., 293, 662 (1990)
• Graven-Nielsen, T., et al.: Clin. J. Pain, 17, 2 (1990)