1-[(methanesulfonylsulfanyl)methyl]pyrene

• ChemBase编号: 153168
• 分子式: C18H14O2S2
• 平均质量: 326.43256
• 单一同位素质量: 326.04352169
• SMILES: CS(=O)(=O)SCc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: CS(=O)(=O)SCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H14O2S2/c1-22(19,20)21-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2,1H3
• InChIKey: OXKQGBUJTFUGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(methanesulfonylsulfanyl)methyl]pyrene
• IUPAC传统名: 1-[(methanesulfonylsulfanyl)methyl]pyrene
• 别名: Pyrene-1-MTS; 1-Pyrenylmethyl Methanethiosulfonate; Methanesulfonothioic acid S-(1-pyrenylmethyl) ester; 1-Pyrenylmethyl methanethiosulfonate

登记号

• CAS号: 384342-65-8
• MDL号: MFCD01320457
• PubChem SID: 162247307
• PubChem CID: 4250545

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.947686
• LogD (pH = 7.4): 3.947686
• Log P: 3.947686
• 摩尔折射率: 92.7899 cm^3
• 极化性: 40.56949 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMSO
• 外观: Off-White to Light Brown Solid
• 熔点: 122-124°C
• 荧光: λex 374 nm; λem 398 nm in 0.1 M phosphate pH 7.0

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture, 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

• 级别: for fluorescence
• 适用性: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C18H14O2S2

详细说明

Toronto Research Chemicals - P990500

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)