4-{bis[4-(diethylamino)phenyl]methyl}benzene-1,3-disulfonic acid sodium

• ChemBase编号: 130793
• 分子式: C27H34N2NaO6S2
• 平均质量: 569.68843
• 单一同位素质量: 569.1755981
• SMILES: CCN(CC)c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O.[Na]
• Canonical SMILES: CCN(c1ccc(cc1)C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1)N(CC)CC)CC.[Na]
• InChI: InChI=1S/C27H34N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19,27H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)
• InChIKey: VWYZLZFZCIJHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{bis[4-(diethylamino)phenyl]methyl}benzene-1,3-disulfonic acid sodium
• IUPAC传统名: 4-{bis[4-(diethylamino)phenyl]methyl}benzene-1,3-disulfonic acid sodium
• 别名: Leuco Patent Blue Violet

登记号

• CAS号: 133978-89-9
• MDL号: MFCD00166824
• PubChem SID: 24896276; 162225071
• PubChem CID: 16219555

理论计算性质

• Acid pKa: -2.4941244
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.9846253
• LogD (pH = 7.4): 1.0220461
• Log P: 3.4021704
• 摩尔折射率: 149.5354 cm^3
• 极化性: 57.442078 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ~98%

详细说明

Sigma Aldrich - L1275

Application
Useful in enzyme-linked spectrophotometric determinations of hydrogen peroxide.
Other Notes
Reduced form of Patent Blue Violet