{6'-butoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yloxy}(methoxy)phosphinic acid

• ChemBase编号: 173435
• 分子式: C25H23O8P
• 平均质量: 482.419081
• 单一同位素质量: 482.11305433
• SMILES: P(=O)(Oc1ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1)OCCCC)(O)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(OC)O
• InChI: InChI=1S/C25H23O8P/c1-3-4-13-30-16-9-11-20-22(14-16)31-23-15-17(33-34(27,28)29-2)10-12-21(23)25(20)19-8-6-5-7-18(19)24(26)32-25/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28)
• InChIKey: GWWJRRTUWNPCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6'-butoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yloxy}(methoxy)phosphinic acid
• IUPAC传统名: 6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yloxy(methoxy)phosphinic acid
• 别名: O-Methyl-O-(N-butylfluorescein)phosphate

登记号

• CAS号: 887406-94-2
• PubChem SID: 164229345
• PubChem CID: 45039778

理论计算性质

• Acid pKa: 1.4280754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7064638
• LogD (pH = 7.4): 2.6979425
• Log P: 5.0742316
• 摩尔折射率: 124.9312 cm^3
• 极化性: 48.217377 Å^3
• 极化表面积: 100.52 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: DMSO; Methanol
• 外观: Pale Yellow Foam
• 熔点: 103-108°C

详细说明

Toronto Research Chemicals - M294423

A fluorogenic substrate.