acetic acid 6'-[(2-methylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylpropanoate

• ChemBase编号: 163746
• 分子式: C30H28O9
• 平均质量: 532.53792
• 单一同位素质量: 532.17333248
• SMILES: c1cc(cc2c1C1(c3c(O2)cc(cc3)OC(=O)C(C)C)c2c(C(=O)O1)cccc2)OC(=O)C(C)C.CC(=O)O
• Canonical SMILES: CC(C(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)C(C)C)C.CC(=O)O
• InChI: InChI=1S/C28H24O7.C2H4O2/c1-15(2)25(29)32-17-9-11-21-23(13-17)34-24-14-18(33-26(30)16(3)4)10-12-22(24)28(21)20-8-6-5-7-19(20)27(31)35-28;1-2(3)4/h5-16H,1-4H3;1H3,(H,3,4)
• InChIKey: JNSBURABNGJYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetic acid 6'-[(2-methylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylpropanoate
• IUPAC传统名: acetic acid 6'-[(2-methylpropanoyl)oxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylpropanoate
• 别名: CFDI; 3',6'-Bis(2-methyl-1-oxopropoxy)-3-oxosSpiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic Acid; 5(6)-Carboxyfluorescein Diisobutyrate

登记号

• CAS号: 287111-44-8
• PubChem SID: 162257881
• PubChem CID: 45038563

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1890397
• LogD (pH = 7.4): 6.1890397
• Log P: 6.1890397
• 摩尔折射率: 127.9259 cm^3
• 极化性: 49.42043 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 137-146°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C178340

A protected 5(6)-Carboxyfluorescein in which the hydroxyl groups are acylated with isobutyric acid. The protection prevents self-condensation during carboxyl activation andavoids the formation of fluorophore-oligomer containg by-products associated with

参考文献

• Van der Poel, J.J., et al.: Immunol. Lett., 2, 187 (1981)
• Fries, J.R., et al.: Chimica Oggi, 19, 18 (1981)
• Maly, D.J., et al.: Chembiochem., 3, 16 (1981)