1,4-diphenylbutane-1,4-dione

• ChemBase编号: 166886
• 分子式: C16H14O2
• 平均质量: 238.28116
• 单一同位素质量: 238.09937969
• SMILES: c1(C(=O)CCC(=O)c2ccccc2)ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: OSWWFLDIIGGSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diphenylbutane-1,4-dione
• IUPAC传统名: 1,4-diphenylbutane-1,4-dione
• 别名: 1,2-联苯甲酰乙烷; 1,4-Dioxo-1,4-diphenylbutane; 1,4-Diphenyl-1,4-butadione; 1,4-Diphenyl-1,4-butanedione; 2,2''-Biacetophenone; Biphenacyl; Dibenzoylethane; NSC 402168; 1,2-Dibenzoylethane; 1,2-Dibenzoylethane

登记号

• CAS号: 495-71-6
• MDL号: MFCD00037818
• Beilstein号: 782937
• PubChem SID: 162261019
• PubChem CID: 136322

理论计算性质

• Acid pKa: 14.177504
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1099951
• LogD (pH = 7.4): 3.1099951
• Log P: 3.1099951
• 摩尔折射率: 71.1712 cm^3
• 极化性: 27.40813 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144-148°C
• 沸点: 260°C/15mm

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98+%

详细说明

Toronto Research Chemicals - D417320

It is effective in inhibiting the in vivo mammary DMBA-DNA adduct formation. This inhibitory effect on mammary DNA adduct formation was associated with increased liver activities of glutathione S-transferase, QR, and 7-ethoxyresorufin-O-deethylase.

参考文献

• Ravindranath, V., et al.: Toxicology, 22, 337 (1982)
• Ha, Y., et al.: Cancer Res., 50, 1097 (1982)
• Wang, C., et al.: Mutat. Res., 262, 189 (1982)
• Limtrakul, P., et al.: Cancer Lett., 116, 197 (1982)