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

• ChemBase编号: 156773
• 分子式: C20H13Na3O11S3
• 平均质量: 594.47493
• 单一同位素质量: 593.93130708
• SMILES: CCCC(=O)Oc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCC(=O)Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H16O11S3.3Na/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13;;;/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
• InChIKey: AXRHQOVIZNDJOE-UHFFFAOYSA-K

名称和登记号

名称

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

登记号

• CAS号: 115787-82-1
• MDL号: MFCD00037444
• PubChem SID: 162250910; 24852485
• PubChem CID: 11387779

理论计算性质

• Acid pKa: -2.816435
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -4.550176
• LogD (pH = 7.4): -4.5501833
• Log P: 2.579013
• 摩尔折射率: 115.5853 cm^3
• 极化性: 51.060925 Å^3
• 极化表面积: 197.9 Å^2
• 可自由旋转的化学键: 7
• 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: 240-250 °C (dec.)(lit.)
• 荧光: λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0

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
• 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: ≥95.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C20H13Na3O11S3

详细说明

Sigma Aldrich - 20800

Other Notes
Highly water soluble enzyme substrate for the fluorimetric assay of esterases at longwave excitation and emission wavelengths1.