2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetic acid

• ChemBase编号: 306561
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: n1c(c(OCC(=O)O)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-3-8-9(14-6-10(12)13)5-4-7(2)11-8/h4-5H,3,6H2,1-2H3,(H,12,13)
• InChIKey: MTXHAAUHPXVFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetic acid
• IUPAC传统名: [(2-ethyl-6-methylpyridin-3-yl)oxy]acetic acid
• 别名: [(2-ethyl-6-methylpyridin-3-yl)oxy]acetic acid

登记号

• MDL号: MFCD00462402

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0421048
• LogD (pH = 7.4): -2.0983677
• Log P: -0.97139424
• 摩尔折射率: 50.2588 cm^3
• 极化性: 19.707642 Å^3
• 极化表面积: 59.42 Å^2