4-[(1E)-(hydroxyimino)methyl]-1-[({4-[(1E)-(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium dichloride

• ChemBase编号: 153724
• 分子式: C14H16Cl2N4O3
• 平均质量: 359.20784
• 单一同位素质量: 358.05994575
• SMILES: c1c(cc[n+](c1)COC[n+]1ccc(cc1)/C=N/O)/C=N/O.[Cl-].[Cl-]
• Canonical SMILES: O/N=C/c1cc[n+](cc1)COC[n+]1ccc(cc1)/C=N/O.[Cl-].[Cl-]
• InChI: InChI=1S/C14H14N4O3.2ClH/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;;/h1-10H,11-12H2;2*1H
• InChIKey: ZIFJVJZWVSPZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-(hydroxyimino)methyl]-1-[({4-[(1E)-(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium dichloride; 4-[(hydroxyimino)methyl]-1-[({4-[(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium dichloride
• IUPAC传统名: 4-[(1E)-(hydroxyimino)methyl]-1-[({4-[(1E)-(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium dichloride; 4-[(hydroxyimino)methyl]-1-[({4-[(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium dichloride
• 别名: 1,1’[Oxybis(methylene)]-bis[4-(hydroxyimino)methyl]pyridinium Dichloride; Toxogonin Dichloride; Toxogonine; Toxobidin; Toksobidin; Obidoxime Chloride; 1,1′-(Oxydimethylene)bis(pyridinium-4-carbaldoxime) dichloride; Bis(4-formylpyridiniomethyl) ether dioxime; Toxogonin; Obidoxime chloride

登记号

• CAS号: 114-90-9
• EC号: 204-059-5
• MDL号: MFCD00038864
• Beilstein号: 4117377
• PubChem SID: 162247863; 24873520
• PubChem CID: 5359290

理论计算性质

• Acid pKa: 8.561568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.930292
• LogD (pH = 7.4): -6.957366
• Log P: -6.929924
• 摩尔折射率: 79.6179 cm^3
• 极化性: 29.490025 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid
• 熔点: 216-219°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: 1-10% Aqueous solution
• RTECS编号: UU6825000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C14H16Cl2N4O3

详细说明

Sigma Aldrich - 51063

Biochem/physiol Actions
Antidote for organophosphate nerve agent poisoning1
Antidote for organophosphate nerve agent poisoning1, but, as with other oxime agents, not full spectrum. Obidoxime fails primarily to reactivate acetylcholinesterase that has been inhibited with cyclosarin.2
General description
active agent in Toxogonin®
法律信息
TOXOGONIN is a registered trademark of Merck

Toronto Research Chemicals - O100000

Cholinesterase reactivator.