5-ethynyl-3-fluoro-2-methoxypyridine

• ChemBase编号: 97788
• 分子式: C8H6FNO
• 平均质量: 151.1377432
• 单一同位素质量: 151.04334204
• SMILES: n1c(c(cc(c1)C#C)F)OC
• Canonical SMILES: COc1ncc(cc1F)C#C
• InChI: InChI=1S/C8H6FNO/c1-3-6-4-7(9)8(11-2)10-5-6/h1,4-5H,2H3
• InChIKey: JRUDNZBDERDKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethynyl-3-fluoro-2-methoxypyridine
• IUPAC传统名: 5-ethynyl-3-fluoro-2-methoxypyridine
• 别名: (5-Fluoro-6-methoxypyridin-3-yl)acetylene; 5-Ethynyl-3-fluoropyridin-2-yl methyl ether; 5-Ethynyl-3-fluoro-2-methoxypyridine

登记号

• PubChem SID: 162104983
• PubChem CID: 71300085

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4858962
• LogD (pH = 7.4): 1.4858968
• Log P: 1.4858968
• 摩尔折射率: 36.0665 cm^3
• 极化性: 14.23418 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/Store under Argon