disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

• ChemBase编号: 136811
• 分子式: C17H12N2Na2O7S3
• 平均质量: 498.46092
• 单一同位素质量: 497.9602023
• SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
• Canonical SMILES: S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])NC(=O)C.[Na+].[Na+]
• InChI: InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
• InChIKey: NPAWAMRXPHRVQY-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate
• IUPAC传统名: disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate
• 别名: 二钠4-乙酰氨基-4′-异硫氰酸芪-2,2′-二磺酸; 4-乙酰氨基-4′-异硫氰酸芪-2,2′-磺酸二钠盐 二钠盐 水合物; SITS; Disodium 4-acetamido-4′-isothiocyanato-stilben-2,2′-disulfonate; 4-Acetamido-4′-isothiocyanato-2,2′-stilbenedisulfonic acid disodium salt hydrate

登记号

• CAS号: 51023-76-8
• EC号: 256-919-4
• MDL号: MFCD00007485
• Beilstein号: 9177451
• PubChem SID: 162231079; 24890434
• PubChem CID: 5702774

理论计算性质

• Acid pKa: -2.9663773
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8179762
• LogD (pH = 7.4): -1.8183569
• Log P: 0.7800112
• 摩尔折射率: 112.4403 cm^3
• 极化性: 43.16943 Å^3
• 极化表面积: 155.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-42
• 安全公开号: 22-26-36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H315-H319-H334-H335
• GHS警示性声明: P261-P305 + P351 + P338-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥80%; ≥90% (HPLC); 80%
• 级别: for fluorescence; technical grade
• Empirical Formula (Hill Notation): C17H12N2Na2O7S3 · xH2O

详细说明

Sigma Aldrich - A0554

Other Notes
Predominantly trans-isomer
Application
Fluorescent marker for membranes; inhibits anion permeability of membranes. Also inactivates Na,K-ATPase, by covalent modification of a specific Lys residue.1

Sigma Aldrich - 00309

Other Notes
Non-penetrating fluorescent marker of membranes 1; Fluorochrome in immunofluorescence 2; Specific inhibitor of anion permeability in membranes 3