5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase编号: 105818
• 分子式: C34H28N6O14S4
• 平均质量: 872.87792
• 单一同位素质量: 872.05463361
• SMILES: Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(/N=N/c2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c(C)c1
• Canonical SMILES: Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: ZBNARPCCDMHDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC传统名: 5-amino-3-[2-(4-{4-[2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• 别名: Direct Blue 14; Niagara Blue 3B; C.I. 23850; TRYPAN BLUE

登记号

• CAS号: 72-57-1
• EC号: 200-786-7
• PubChem SID: 162087176
• PubChem CID: 5904246

理论计算性质

• Acid pKa: -4.154585
• 质子受体: 20
• 质子供体: 8
• LogD (pH = 5.5): -3.5636518
• LogD (pH = 7.4): -3.6084332
• Log P: 1.1347388
• 摩尔折射率: 218.6676 cm^3
• 极化性: 84.282875 Å^3
• 极化表面积: 359.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: > 300°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: QJ6475000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 3077
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: R:45-58
• 安全公开号: S:28-29-36/37/39-45-53-61
• 欧盟危险货物分类: M7
• 欧盟危险识别号(EUHIN): 13
• 美国ERG指导号: 171

产品相关信息

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