2-[(1R)-1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl]acetic acid

• ChemBase编号: 44454
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c12[nH]c3c(c1CCO[C@@]2(CC(=O)O)CC)cccc3CC
• Canonical SMILES: CC[C@@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O
• InChI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1
• InChIKey: NNYBQONXHNTVIJ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R)-1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl]acetic acid
• IUPAC传统名: (-)-etodolac; [(1R)-1,8-diethyl-3H,4H,9H-pyrano[3,4-b]indol-1-yl]acetic acid
• 别名: 1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid; (1R)-1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid; (-)-(R)-Etodolac; (-)-Etodolac; (-)-Etodolic Acid; R-Etodolac; RAK 593; SDX 101; (R)-(-)-Etodolac; Lodine; Lodine XL; Etodolac(Lodine)

登记号

• CAS号: 41340-25-4; 87226-41-3
• MDL号: MFCD00133313
• PubChem SID: 162049217
• PubChem CID: 667528

理论计算性质

• Acid pKa: 4.726933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.603543
• LogD (pH = 7.4): 0.82613367
• Log P: 3.4435265
• 摩尔折射率: 81.1573 cm^3
• 极化性: 32.41477 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C
• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 作用靶点: COX COX

产品相关信息

• 纯度: 95+%
• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1328

Research Area: Inflammation
Biological Activity:
Etodolac (Lodine) is a COX inhibitor with an IC50 of 53.5 nM. Etodolac (Lodine) belongs to a class of compounds called nonsteroidal anti-inflammatory agents (NSAIDs). Etodolac (Lodine) works by reducing the levels of prostaglandins, which are chemicals that are responsible for pain and the fever and tenderness that occur with inflammation. Etodolac (Lodine) blocks the enzyme that makes prostaglandins (cyclooxygenase), resulting in lower concentrations of prostaglandins. As a consequence, inflammation, pain and fever are reduced. [1][2]

Toronto Research Chemicals - E933090

The R-enantiomer of Etodolac (E933090). Anti-inflammatory; analgesic.

参考文献

• http://www.rxlist.com/lodine-drug.htm
• Boxenbaum, H., et al.: J. Pharmacokin. Biopharm., 10, 201 (1982)
• Iwatsubo, T., et al.: Biopharm. Drug Dispos., 17, 273 (1982)
• Obach, R., et al.: J. Pharmacol. Exp. Ther., 283, 46 (1982)