7-hydroxy-8-[(E)-2-{2-methyl-4-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonic acid sodium

• ChemBase编号: 132865
• 分子式: C24H20N4NaO7S2
• 平均质量: 563.55797
• 单一同位素质量: 563.06711028
• SMILES: Cc1cc(ccc1/N=N/c1c(ccc2c1c(ccc2)S(=O)(=O)O)O)/N=N/c1ccc(cc1C)S(=O)(=O)O.[Na]
• Canonical SMILES: Cc1cc(ccc1/N=N/c1c(O)ccc2c1c(ccc2)S(=O)(=O)O)/N=N/c1ccc(cc1C)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C24H20N4O7S2.Na/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);/b26-25+,28-27+
• InChIKey: JYSANNNVNOQFAN-UFVBRFPFSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-[(E)-2-{2-methyl-4-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonic acid sodium
• IUPAC传统名: 7-hydroxy-8-[(E)-2-{2-methyl-4-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonic acid sodium
• 别名: Acid Red 71; Crocein Scarlet 7B

登记号

• CAS号: 6226-76-2
• MDL号: MFCD00056588
• PubChem SID: 24893109; 162227142
• PubChem CID: 16219174
• Color Index Number: 27165

理论计算性质

• Acid pKa: -3.262419
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 2.10681
• LogD (pH = 7.4): 2.106747
• Log P: 3.0034962
• 摩尔折射率: 144.4545 cm^3
• 极化性: 53.66102 Å^3
• 极化表面积: 178.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 主要成分: Dye content, ~70%