sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzene-1-sulfonate

• ChemBase编号: 102858
• 分子式: C20H13N4NaO6S2
• 平均质量: 492.46019
• 单一同位素质量: 492.01742044
• SMILES: [Na+].OS(=O)(=O)c1ccc(cc1)c1nnc(nc1c1ccc(cc1)S(=O)(=O)[O-])c1ncccc1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1.[Na+]
• InChI: InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1
• InChIKey: ZGVNYCXXBQPDPQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzene-1-sulfonate
• IUPAC传统名: potassium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate; sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
• 别名: 5,6-二苯基-3-(2-吡啶基)-1,2,4-三嗪-4′,4″-二磺酸 钠盐; PDT 二磺酸酯; 3-(2-吡啶基)-5,6-二苯基-1,2,4-三嗪-4′,4′′-二磺酸 钠盐; PDT Disulfonate; Ferrozine; 5,6-Diphenyl-3(2-pyridyl)-1,2,4-triazine-4',4''-disulfonic acid monosodium salt; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4',4''-disulfonic acid sodium salt; 3-(α-PYRIDYL)-5,6-DIPHENYL-1,2,4-TRIAZINE-p,p'-DISULFONIC ACID MONOSODIUM SALT; 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine-4′,4″-disulfonic acid sodium salt; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4′,4′′-disulfonic acid sodium salt

登记号

• CAS号: 69898-45-9
• EC号: 274-196-3
• MDL号: MFCD00078417
• PubChem SID: 24898624; 24888067; 162089080; 24899060
• PubChem CID: 23662871

理论计算性质

• Acid pKa: -2.5368738
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -2.1063702
• LogD (pH = 7.4): -2.1063702
• Log P: -1.4540751
• 摩尔折射率: 125.1195 cm^3
• 极化性: 48.022522 Å^3
• 极化表面积: 163.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: > 300°C; ≥300 °C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0%; ≥97.0% (T)
• 杂质: ~7% water; ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• 痕量阳离子: Al: ≤0.001%; Ca: ≤0.01%; Co: ≤50 mg/kg; Cu: ≤0.0005%; Cu: ≤50 mg/kg; Fe: ≤0.0005%; Fe: ≤50 mg/kg; K: ≤0.005%; Mg: ≤0.001%; Mo: ≤50 mg/kg; NH4+: ≤0.05%; Ni: ≤50 mg/kg; Pb: ≤0.001%; V: ≤50 mg/kg; Zn: ≤0.0005%; Zn: ≤50 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.1%
• 品质说明: for spectrophotometric det. of Fe
• Empirical Formula (Hill Notation): C20H13N4NaO6S2

详细说明

MP Biomedicals - 02104761

Monosodium Salt
Reagent for iron determination.

Sigma Aldrich - 82950

Other Notes
用于精确检测亚微级血清铁的水溶性试剂 (pH 3.5-4.5, lmax 562 nm, A 29′000)1,2,3