8-{[2-(2-iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid

• ChemBase编号: 132164
• 分子式: C14H15IN2O4S
• 平均质量: 434.24937
• 单一同位素质量: 433.97972597
• SMILES: c1cc2cccc(c2c(c1)NCCNC(=O)CI)S(=O)(=O)O
• Canonical SMILES: ICC(=O)NCCNc1cccc2c1c(ccc2)S(=O)(=O)O
• InChI: InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)
• InChIKey: ZDIHEEHLFMMPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid
• IUPAC传统名: 8-{[2-(2-iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid
• 别名: 8-[2-(2-碘乙酰氨基)乙氨基]-1-萘磺酸; N-碘乙酰基-N′-(8-磺基-1-萘基)乙二胺; 1,8-I-AEDANS; N-Iodoacetyl-N′-(8-sulfo-1-naphthyl)ethylenediamine; N-(Iodoacetamidoethyl)-1-aminonaphthalene-8-sulfonic Acid; N-(Iodoacetylaminoethyl)-8-naphthylamine-1-sulfonic Acid

登记号

• CAS号: 36930-64-0
• EC号: 253-278-2
• MDL号: MFCD00003999
• PubChem SID: 162226441; 24896147
• PubChem CID: 93196

理论计算性质

• Acid pKa: -2.1854463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.60194427
• LogD (pH = 7.4): -0.7895423
• Log P: 1.0491902
• 摩尔折射率: 93.8019 cm^3
• 极化性: 37.15526 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: At least 0.05M in phosphate buffer at pH 7 DMF; DMSO
• 外观: Tan Solid; yellow crystalline
• 熔点: 186-188°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Sensitive to Light
• 德国WGK号: 3

详细说明

Toronto Research Chemicals - I685605

A fluorescent sulfhydryl reagent which is sensitive to photo catalyzed degradation in both aqueous solution and organic solvents. It readily reacts with both thiol compounds and sulfhydryl groups to provide photo stable covalent derivatives.

参考文献

• Hudson, E.N. and Weber, G.: Biochem, 12(21)
• 4154-4161 (1973)