disodium 5-amino-3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase编号: 798190
• 分子式: C16H12ClN3Na2O8S2++
• 平均质量: 519.84432
• 单一同位素质量: 518.9549726
• SMILES: [Na+].[Na+].c1(cc2c(c(c1)N)c(c(c(c2)S(=O)(=O)O)N=Nc1c(ccc(c1)Cl)O)O)S(=O)(=O)O
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H12ClN3O8S2.2Na/c17-8-1-2-12(21)11(5-8)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-10(18)14(7)16(15)22;;/h1-6,21-22H,18H2,(H,23,24,25)(H,26,27,28);;/q;2*+1
• InChIKey: LXMPQKYJNAPKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: disodium 5-amino-3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC传统名: disodium 5-amino-3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• 别名: 5-amino-3-((5-chloro-2-hydroxyphenyl)azo)-4-hydroxy-2,7-Naphthalenedisulfonic acid disodium salt

登记号

• CAS号: 6222-44-2

理论计算性质

• Acid pKa: -3.9594595
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -1.8534997
• LogD (pH = 7.4): -2.428424
• Log P: 0.40776992
• 摩尔折射率: 111.5392 cm^3
• 极化性: 42.714054 Å^3
• 极化表面积: 199.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%