2-hydroxy-2-{4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl}-4,4-dimethylmorpholin-4-ium dibromide

• ChemBase编号: 127655
• 分子式: C24H34Br2N2O4
• 平均质量: 574.34576
• 单一同位素质量: 572.08853158
• SMILES: [Br-].[Br-].OC1(OCC[N+](C)(C)C1)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C)(C)C1
• Canonical SMILES: OC1(OCC[N+](C1)(C)C)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C1)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-{4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl}-4,4-dimethylmorpholin-4-ium dibromide
• IUPAC传统名: 2-hydroxy-2-{4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl}-4,4-dimethylmorpholin-4-ium dibromide
• 别名: 2,2′-(4,4′-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium bromide); Hemicholinium-3; hemicholinium bromide; 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol; Hemicholinium-3

登记号

• CAS号: 312-45-8
• EC号: 206-227-3
• MDL号: MFCD00011978
• Beilstein号: 5704458
• PubChem SID: 24278169; 162221973
• PubChem CID: 9399
• CHEMBL: 268697
• Chemspider ID: 9029
• 维基百科标题: Hemicholinium-3

理论计算性质

• Acid pKa: 9.356172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5170956
• LogD (pH = 7.4): -5.4319444
• Log P: -5.5182433
• 摩尔折射率: 140.5308 cm^3
• 极化性: 47.443604 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: ethanol: soluble1.3 mg/mL; H2O: soluble10 mg/mL
• 外观: white solid

安全信息

• RTECS编号: QF2450000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 23/24/25-36/37/38
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥95% (HPLC)
• 成盐信息: Bromide

详细说明

Sigma Aldrich - H108

Biochem/physiol Actions
Potent and selective choline uptake blocker.