2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl](2H6)propan-2-yl}phenoxymethyl)oxirane

• ChemBase编号: 162297
• 分子式: C21H24O4
• 平均质量: 340.41286
• 单一同位素质量: 340.16745925
• SMILES: c1(C(c2ccc(cc2)OCC2OC2)(C)C)ccc(cc1)OCC1CO1
• Canonical SMILES: CC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)C
• InChI: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
• InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl](^2H₆)propan-2-yl}phenoxymethyl)oxirane
• IUPAC传统名: 2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl](^2H₆)propan-2-yl}phenoxymethyl)oxirane
• 别名: 2,2'-[Methylenebis(phenyleneoxymethylene)]bis-oxirane-d6; Bis[(2,3-epoxypropoxy)phenyl]-methane-d6; Bisphenol A-d6 Diglycidyl Ether

登记号

• CAS号: 1346600-09-6
• PubChem SID: 162256432
• PubChem CID: 71314074

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0192966
• LogD (pH = 7.4): 4.0192966
• Log P: 4.0192966
• 摩尔折射率: 105.7291 cm^3
• 极化性: 37.69454 Å^3
• 极化表面积: 43.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B519502

Labelled Bisphenol A derivative. A PPARγ antagonist; exhibits estrogenic activity.

参考文献

• Krishnan, A.V., et al.: Endocrinology, 132, 2279 (1993)
• Steinmetz, R., et al.: Trends Endocrinol. Metab., 9, 124 (1993)
• Petersen, H., et al.: Eur. Food Res. Technol., 216, 355 (1993)