5-ethynyl-2-methoxy-3-methylpyridine

• ChemBase编号: 89717
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: n1c(c(cc(c1)C#C)C)OC
• Canonical SMILES: COc1ncc(cc1C)C#C
• InChI: InChI=1S/C9H9NO/c1-4-8-5-7(2)9(11-3)10-6-8/h1,5-6H,2-3H3
• InChIKey: CFCJMAFXIGZJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethynyl-2-methoxy-3-methylpyridine
• IUPAC传统名: 5-ethynyl-2-methoxy-3-methylpyridine
• 别名: 5-Ethynyl-2-methoxy-3-picoline; (6-Methoxy-5-methylpyridin-3-yl)acetylene; 5-Ethynyl-2-methoxy-3-methylpyridine

登记号

• PubChem SID: 162104707
• PubChem CID: 71300062

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.856259
• LogD (pH = 7.4): 1.8566118
• Log P: 1.8566164
• 摩尔折射率: 40.8913 cm^3
• 极化性: 16.29116 Å^3
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon