1-(pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 68469
• 分子式: C6H6N2O
• 平均质量: 122.12464
• 单一同位素质量: 122.04801282
• SMILES: C(=O)(C)c1cncnc1
• Canonical SMILES: CC(=O)c1cncnc1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
• InChIKey: COTYNDRSENVEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(pyrimidin-5-yl)ethanone
• 别名: 1-(Pyrimidin-5-yl)ethan-1-one; 1-Oxo-1-(pyrimidin-5-yl)ethane; 5-Acetylpyrimidine; 1-(5-Pyrimidinyl)ethanone; 1-(pyrimidin-5-yl)ethan-1-one; 1-(5-Pyrimidinyl)ethanone; Methyl 5-Pyrimidinyl Ketone; 1-Pyrimidin-5-ylethanone

登记号

• CAS号: 10325-70-9
• MDL号: MFCD09038477
• PubChem SID: 162034200
• PubChem CID: 572308

理论计算性质

• Acid pKa: 15.008718
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3926197
• LogD (pH = 7.4): -0.39261708
• Log P: -0.39261702
• 摩尔折射率: 33.1251 cm^3
• 极化性: 12.292118 Å^3
• 极化表面积: 42.85 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

• 熔点: 63 - 65°C; 87-88°C
• 沸点: 70°C/2mm
• 疏水性(logP): -0.475

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - A164270

A substituted pyrimidine used in the study for prediction of relative potency of ketone protease inhibitors using molecular orbital theory.

参考文献

• Chan, A. W. E., et al.: Bioorg. Med. Chem., 4, 1673 (1996)