3-(methanesulfonylsulfanyl)-N-(pyren-1-yl)propanamide

• ChemBase编号: 154081
• 分子式: C20H17NO3S2
• 平均质量: 383.48388
• 单一同位素质量: 383.06498541
• SMILES: CS(=O)(=O)SCCC(=O)Nc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: O=C(Nc1ccc2c3c1ccc1c3c(cc2)ccc1)CCSS(=O)(=O)C
• InChI: InChI=1S/C20H17NO3S2/c1-26(23,24)25-12-11-18(22)21-17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)20(15)19(13)14/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: URZKUTILUPDOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylsulfanyl)-N-(pyren-1-yl)propanamide
• IUPAC传统名: 3-(methanesulfonylsulfanyl)-N-(pyren-1-yl)propanamide
• 别名: Methanesulfonothioic acid S-[3-oxo-3-(1-pyrenylamino)propyl] ester; 2-(1-Pyrenylaminocarbonyl)ethyl methanethiosulfonate; Pyrene-ACE-MTS; 2-(Pyren-1-ylaminocarbonyl)ethyl Methanethiosulfonate

登记号

• CAS号: 384342-64-7
• MDL号: MFCD01320456
• PubChem SID: 162248220
• PubChem CID: 4624319

理论计算性质

• Acid pKa: 13.396047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.372511
• LogD (pH = 7.4): 3.3725104
• Log P: 3.372511
• 摩尔折射率: 107.2386 cm^3
• 极化性: 45.351776 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMSO
• 外观: Light Yellow-Green Solid
• 熔点: 171-173°C
• 荧光: λex 348 nm; λem 384 nm in 0.1 M phosphate pH 7.0

安全信息

• 保存注意事项: Moisture, Light Sensitive
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (TLC)
• 级别: for fluorescence
• 适用性: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C20H17NO3S2

详细说明

Toronto Research Chemicals - P989750

A fluorescent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.

参考文献

• Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
• Yang, N. et al.: Neuron, 16, 113 (1994)
• Kuner, T. et al.: Neuron, 17, 343 (1996)