4-[(3E)-4-[4-hydroxy(3,5-2H2)phenyl](2,2,5,5-2H4)hex-3-en-3-yl](2,6-2H2)phenol

• ChemBase编号: 167364
• 分子式: C18H20O2
• 平均质量: 268.3502
• 单一同位素质量: 268.14632988
• SMILES: C(=C(\CC)/c1ccc(cc1)O)(/CC)\c1ccc(cc1)O
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
• InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3E)-4-[4-hydroxy(3,5-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl](2,6-^2H₂)phenol
• IUPAC传统名: 4-[(3E)-4-[4-hydroxy(3,5-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl](2,6-^2H₂)phenol
• 别名: 4,4’[(1E)-1,2-Diethyl-1,2-ethenediyl]bisphenol-d8; Stilbestrol-d8; Stilboestrol-d8; DES-d8; Apstil-d8; Cyren A-d8; Distilbene-d8; Stilbetin-d8; trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8

登记号

• CAS号: 91318-10-4
• PubChem SID: 162261497
• PubChem CID: 12312955

理论计算性质

• Acid pKa: 9.129198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1937814
• LogD (pH = 7.4): 5.185866
• Log P: 5.193883
• 摩尔折射率: 83.2406 cm^3
• 极化性: 32.150906 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Dimethylformamide; Ethanol; Methanol
• 外观: White Solid
• 熔点: 169-172°C

安全信息

• 保存条件: Amber Vial, Refrigerator

详细说明

Toronto Research Chemicals - D445027

A synthetic, nonsteroidal estrogen.

参考文献

• Al-Badr, A.A., et al.: Anal. Profiles Drug Subs., 19, 145 (1990)