2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-methylpyridine

• ChemBase编号: 173915
• 分子式: C15H15NO
• 平均质量: 225.2857
• 单一同位素质量: 225.11536411
• SMILES: c1(cccc(c1)/C=C/c1nc(ccc1)C)OC
• Canonical SMILES: COc1cccc(c1)/C=C/c1cccc(n1)C
• InChI: InChI=1S/C15H15NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-11H,1-2H3/b10-9+
• InChIKey: PKLPQOYRNKZJOV-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-methylpyridine
• IUPAC传统名: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-methylpyridine
• 别名: 2-[2-(3-Methoxyphenyl)ethenyl]-6-methyl-pyridine; 2-Methyl-6-[(3-methoxyphenyl)ethenyl]pyridine

登记号

• CAS号: 219911-88-3
• PubChem SID: 164229825
• PubChem CID: 18763251

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0575578
• LogD (pH = 7.4): 3.2986073
• Log P: 3.3027744
• 摩尔折射率: 69.9635 cm^3
• 极化性: 26.937496 Å^3
• 极化表面积: 22.12 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: Acetone; Chloroform; Dichloromethane; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M320360

Used in the preparation of pyridine derivatives used in the treatment of disorders mediated by mGluR5.