trisodium 8-(acetyloxy)pyrene-1,3,6-trisulfonate

• ChemBase编号: 156687
• 分子式: C18H9Na3O11S3
• 平均质量: 566.42177
• 单一同位素质量: 565.90000695
• SMILES: CC(=O)Oc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CC(=O)Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H12O11S3.3Na/c1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12;;;/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
• InChIKey: AVWTVIHOBLSYNA-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 8-(acetyloxy)pyrene-1,3,6-trisulfonate
• IUPAC传统名: trisodium 8-(acetyloxy)pyrene-1,3,6-trisulfonate
• 别名: 1-Acetoxypyrene-3,6,8-trisulfonic acid trisodium salt; Trisodium-8-acetoxypyrene-1,3,6-trisulfonate; 8-Acetoxypyrene-1,3,6-trisulfonic acid trisodium salt

登记号

• CAS号: 115787-83-2
• MDL号: MFCD00135685
• Beilstein号: 9538267
• PubChem SID: 24845099; 162250824
• PubChem CID: 13931984

理论计算性质

• Acid pKa: -2.845918
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -5.6952815
• LogD (pH = 7.4): -5.6952877
• Log P: 1.4339086
• 摩尔折射率: 106.3574 cm^3
• 极化性: 47.401028 Å^3
• 极化表面积: 197.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• 熔点: 238-248 °C (dec.)(lit.)
• 荧光: λex 460 nm; λem 510 nm in 0.1 M potassium phosphate pH 8.0 (esterase)

安全信息

• 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: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• 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: ≥98.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C18H9Na3O11S3

详细说明

Sigma Aldrich - 00879

Application
suitable as fluorogenic substrate for esterases
A membrane permeable, nonfluorescent reagent 1. This fluorochrome enters the cell cytoplasm, where its acetic group is cleaved by intracellular, nonspecific esterases, which forms the impermeable, fluorescent form of the molecule1. Utilized as a phloem-mobile symplasmic tracer having staining characteristics that differ from the commonly used CFDA (5-(6-)carboxyfluorescein diacetate)1,2,3,4,5.
Other Notes
Highly water soluble enzyme substrate for the fluorimetric assay of esterases at longwave excitation and emission wavelengths6