diethyl(methyl)(2-{4-[2-(octyloxy)benzamido]benzoyloxy}ethyl)azanium bromide

• ChemBase编号: 105244
• 分子式: C29H43BrN2O4
• 平均质量: 563.56672
• 单一同位素质量: 562.24061987
• SMILES: [Br-].CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](C)(CC)CC
• Canonical SMILES: CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](CC)(CC)C.[Br-]
• InChI: InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
• InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl(methyl)(2-{4-[2-(octyloxy)benzamido]benzoyloxy}ethyl)azanium bromide
• IUPAC传统名: diethyl(methyl)(2-{4-[2-(octyloxy)benzamido]benzoyloxy}ethyl)azanium bromide
• 别名: N,N-Diethyl-N-methy-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]ethanaminium Bromide; Otilonium Bromide; SP-63; Doralin; Menoctyl; Pasminox; Spasen; Spasmoctyl; Spasmomen; Otilonium Bromide; OCTYLONIUM BROMIDE

登记号

• CAS号: 26095-59-0
• EC号: 247-457-4
• PubChem SID: 162092335
• PubChem CID: 72092

理论计算性质

• Acid pKa: 12.75228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5830352
• LogD (pH = 7.4): 2.583153
• Log P: 2.5830338
• 摩尔折射率: 155.7875 cm^3
• 极化性: 55.281147 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 154-157°C

安全信息

• 保存条件: 0°C; -20°C Freezer
• RTECS编号: BP7610000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

药理学性质

• 作用靶点: AChR

产品相关信息

• 纯度: 98%
• 成盐信息: Free Base

详细说明

MP Biomedicals - 02159190

Purity: 98% Exhibits high affinity for platelet PAF receptors. Useful clinical spasmolytic agent for increased muscle tone.

Toronto Research Chemicals - O293250

Octylonium bromide is an antimuscarinic. Octylonium bromide is a platelet-activating factor antagonist as analgesic, anti-inflammatory, uterine contraction inhibiting, and anti-tumor agent. Octylonium bromide is used as an antispasmodic.

参考文献

• Ortega, M.P., et al., J. Pharmacol. Exp. Ther. , 255 : 28 (1990).
• Whatley, R.E., et al., Prostaglandins, 43: 21 (1992).
• Mudler, H.W., et al., Biochem. Bhiphys. Res. Commun., 176: 1557 (1991).
• Manzini, S., et al.: Drugs Exp. Clin. Res., 14, 265 (1988)
• Emonds-Alt, X., et al.: Eur. J. Pharmacol., 250, 403 (1988)
• Sutton, J., et al.: Eur. J. Clin. Pharmacol., 52, 365 (1988)
• Catalioto, R., et al.: Br. J. Pharmacol., 123, 81 (1988)