3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate

• ChemBase编号: 153282
• 分子式: C15H16O4
• 平均质量: 260.28514
• 单一同位素质量: 260.10485899
• SMILES: COc1cc(cc(c1)O)/C=C/c1ccc(cc1)O.O
• Canonical SMILES: COc1cc(/C=C/c2ccc(cc2)O)cc(c1)O.O
• InChI: InChI=1S/C15H14O3.H2O/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11;/h2-10,16-17H,1H3;1H2
• InChIKey: XZMDLGKACFLROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate
• IUPAC传统名: 3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate
• 别名: 3,4′-Dihydroxy-5-methoxy-trans-stilbene hydrate; 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate; trans-Pinostilbene hydrate; Pinostilbene hydrate

登记号

• CAS号: 42438-89-1(anhydrous)
• MDL号: MFCD20527315
• PubChem SID: 162247421
• PubChem CID: 71311635

理论计算性质

• Acid pKa: 9.135715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.548185
• LogD (pH = 7.4): 3.5403888
• Log P: 3.548285
• 摩尔折射率: 71.9378 cm^3
• 极化性: 27.237692 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥13 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C15H14O3 · xH2O

详细说明

Sigma Aldrich - SML0098

Biochem/physiol Actions
Pinostilbene is a resveratrol derivative that induced apoptosis in several cancer cell lines.