3,3'-dibromothymolsulphophthaleine sodium salt | 1217249-89-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,3'-dibromothymolsulphophthaleine sodium salt
• 英文别名: bromothymol blue sodium salt；bromothymol blue；BTB sodium salt；Sodium;2-bromo-4-[(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate
• CAS: 1217249-89-2
• 化学式: C₂₇H₂₇Br₂O₅S*Na
• 分子量: 646.372
• InChiKey: NMKFVGALBGZKGW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.13
• 重原子数：
  36
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,3'-dibromothymolsulphophthaleine sodium salt 、 胰岛素原 以 水 为溶剂， 生成 PNC+*BTB-
  参考文献：
  名称：

  Association constants and heats of formation of heteroassociates of anions of sulphophthaleine dyes

  摘要：

  The tendency of anions of sulphophthaleine dyes to heteroassociation was studied in aqueous solutions of phenol red, bromophenol blue, bromocresol green, bromocresol purple, and bromothymol blue. It was spectrophotometrically determined that single-(Han(-)) and double-charged anions (An(2-)) of sul-phophthaleines can form stable heteroassociates of composition Ct(+) center dot HAn(-) and (Ct(+))(2) center dot An(2-) with cations (Ct(+)) of polymethine dyes, pinacyanol, and quinaldine red. The values of enthalpy formation of ions of dyes and heteroassociates were calculated using semi-empirical methods, then correlated with experimentally determined values of equilibrium association constants.

  DOI：

  10.1134/s0036024410110178