1-(2,6-dimethylpyridin-3-yl)ethan-1-one

• ChemBase编号: 159343
• 分子式: C9H11NO
• 平均质量: 149.18974
• 单一同位素质量: 149.08406398
• SMILES: c1c(nc(c(c1)C(=O)C)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)C(=O)C
• InChI: InChI=1S/C9H11NO/c1-6-4-5-9(8(3)11)7(2)10-6/h4-5H,1-3H3
• InChIKey: QICFGQJIWDJROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)ethanone
• 别名: 1-(2,6-Dimethyl-3-pyridinyl)ethanone; 2,6-Dimethyl-3-pyridyl Methyl Ketone; 1-(2,6-Dimethylpyridin-3-yl)ethanone; 2,6-Dimethyl-3-acetylpyridine; 3-Acetyl-2,6-lutidine; 1-(2,6-dimethylpyridin-3-yl)ethan-1-one

登记号

• CAS号: 1721-25-1
• MDL号: MFCD09809062
• PubChem SID: 162253478
• PubChem CID: 13328107

理论计算性质

• Acid pKa: 15.900696
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2832162
• LogD (pH = 7.4): 0.5706708
• Log P: 0.57596123
• 摩尔折射率: 43.4869 cm^3
• 极化性: 16.69394 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.478

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - A185500

A tri-substotuted pryidine derivative used in the preparation of histamine H3 antagonists.