1-amino-9,10-dioxo-4-[(2,4,6-trimethylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid sodium

• ChemBase编号: 103682
• 分子式: C23H20N2NaO5S
• 平均质量: 459.47007
• 单一同位素质量: 459.09906203
• SMILES: [Na].Cc1cc(C)c(Nc2cc(c(N)c3c2C(=O)c2ccccc2C3=O)S(=O)(=O)O)c(C)c1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30)
• InChIKey: SVSGVGUAHPLLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-9,10-dioxo-4-[(2,4,6-trimethylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid sodium
• IUPAC传统名: 1-amino-9,10-dioxo-4-[(2,4,6-trimethylphenyl)amino]anthracene-2-sulfonic acid potassium
• 别名: Atanyl Blue PRL; ACID BLUE 129

登记号

• CAS号: 6397-02-0
• EC号: 229-008-4
• PubChem SID: 162091003
• PubChem CID: 44134492

理论计算性质

• Acid pKa: -2.7542171
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.8244753
• LogD (pH = 7.4): 3.824478
• Log P: 4.565623
• 摩尔折射率: 120.0837 cm^3
• 极化性: 45.059986 Å^3
• 极化表面积: 126.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: Dye Content ~25%

详细说明

MP Biomedicals - 02152598

C.I. 62058
Dye content: ~ 25%