sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate

• ChemBase编号: 130801
• 分子式: C47H48N3NaO7S2
• 平均质量: 854.01969
• 单一同位素质量: 853.28313717
• SMILES: CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(c(c1)C)/C(=C/1\C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1C)/c1ccc(cc1)Nc1ccc(cc1)OCC.[Na+]
• Canonical SMILES: CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
• InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate
• IUPAC传统名: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzenesulfonate
• 别名: Acid blue 90; Coomassie Brilliant Blue G; Brilliant Blue G; Brilliant Blue G solution

登记号

• CAS号: 6104-58-1
• EC号: 228-058-4
• MDL号: MFCD00078482
• Beilstein号: 5230822
• PubChem SID: 24891535; 162225079; 24892075
• PubChem CID: 6324599
• Color Index Number: 42655

理论计算性质

• Acid pKa: -2.257481
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 5.9814496
• LogD (pH = 7.4): 5.8567667
• Log P: 5.644339
• 摩尔折射率: 258.3205 cm^3
• 极化性: 91.46038 Å^3
• 极化表面积: 141.91 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 11 °C; 51.8 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 2924
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-36/38-39/23/24/25
• 安全公开号: 16-26-36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H315-H319-H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (TLC)
• 主要成分: Dye content, ~60% elemental analysis; Dye content, ≥90% elemental analysis
• 提纯方法: recrystallization

详细说明

Sigma Aldrich - B0770

Biochem/physiol Actions
P2X7 purinergic receptor antagonist.

Sigma Aldrich - B8522

Analysis Note
This product has been tested for suitability on SDS-PAGE.
Application
This methanol based stain is especially designed for staining protein in polyacrylamide gels, but will also stain protein in agarose gels (IEF). The stain contains methanol and acetic acid so gels do not require fixing prior to staining. Water is added directly to the bottle to produce 1 liter of ready-to-use staining solution.
Quantity
One bottle equals one liter working solution. 300 ml of brilliant blue G solution concentrate is supplied in the bottle.
Reconstitution
After dilution with deionized water to a final volume of one liter, solution will contain 0.1% (w/v) Brilliant Blue G, 25% (v/v) methanol and 5% (v/v) acetic acid.

Sigma Aldrich - B1131

Biochem/physiol Actions
P2X7 purinergic receptor antagonist.

Sigma Aldrich - B5133

Biochem/physiol Actions
P2X7 purinergic receptor antagonist.
Preparation Note
Chromatographically purified