2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine hydrochloride

• ChemBase编号: 174175
• 分子式: C15H14ClNO
• 平均质量: 259.73076
• 单一同位素质量: 259.07639175
• SMILES: c1c(nc(cc1)C#Cc1cccc(c1)OC)C.Cl
• Canonical SMILES: COc1cccc(c1)C#Cc1cccc(n1)C.Cl
• InChI: InChI=1S/C15H13NO.ClH/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2;/h3-8,11H,1-2H3;1H
• InChIKey: BWGVEMBFNIKUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine hydrochloride
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine hydrochloride
• 别名: 2-[(3-Methoxyphenyl)ethynyl]-6-methylpyridine Hydrochloride; M-MPEP Hydrochloride; 2-Methyl-6-[(3-methoxyphenyl)ethynyl]pyridine Hydrochloride

登记号

• CAS号: 823198-78-3
• PubChem SID: 164230085
• PubChem CID: 66846253

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2285304
• LogD (pH = 7.4): 3.2360947
• Log P: 3.236192
• 摩尔折射率: 62.4204 cm^3
• 极化性: 25.895947 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: Methanol
• 外观: White Solid
• 熔点: 170-172°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M325893

A novel potent, subtype-selective antagonist of the metabotropic glutamate receptor mGluR-5.

参考文献

• Gasparini, F., et al.: Bioorg. Med. Chem. Lett., 12, 407 (2002)