N-[2-(methanesulfonylsulfanyl)ethyl]-4-(pyren-1-yl)butanamide

• ChemBase编号: 153169
• 分子式: C23H23NO3S2
• 平均质量: 425.56362
• 单一同位素质量: 425.1119356
• SMILES: CS(=O)(=O)SCCNC(=O)CCCc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: O=C(CCCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCCSS(=O)(=O)C
• InChI: InChI=1S/C23H23NO3S2/c1-29(26,27)28-15-14-24-21(25)7-3-4-16-8-9-19-11-10-17-5-2-6-18-12-13-20(16)23(19)22(17)18/h2,5-6,8-13H,3-4,7,14-15H2,1H3,(H,24,25)
• InChIKey: HFNULURRKCOTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methanesulfonylsulfanyl)ethyl]-4-(pyren-1-yl)butanamide
• IUPAC传统名: N-[2-(methanesulfonylsulfanyl)ethyl]-4-(pyren-1-yl)butanamide
• 别名: Methanesulfonothioic Acid S-[2-[[1-Oxo-4-(1-pyrenyl)butyl]amino]ethyl] Ester; 2-[3-(1-Pyrenyl)propylcarboxamido]ethyl Methanethiosulfonate; Pyrene-7-MTS; 2-[3-(1-Pyrenyl)propylcarboxamido]ethyl methanethiosulfonate

登记号

• CAS号: 384342-66-9
• MDL号: MFCD01320458
• PubChem SID: 162247308
• PubChem CID: 4399698

理论计算性质

• Acid pKa: 15.595335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.739851
• LogD (pH = 7.4): 3.7398515
• Log P: 3.7398515
• 摩尔折射率: 119.6052 cm^3
• 极化性: 50.901306 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White to Off-White Solid
• 熔点: 113-114°C
• 荧光: λex 348 nm; λem 378 nm in 0.1 M phosphate pH 7.0

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335-H413
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (TLC)
• 级别: for fluorescence
• 适用性: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C23H23NO3S2

详细说明

Toronto Research Chemicals - P991250

A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.Fluorescence: max. Abs. 340nm; max. Em. 376nm; e x 10-3: 40

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)