2,2,2-trifluoroethyl N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate

• ChemBase编号: 264751
• 分子式: C9H9F3N2O3
• 平均质量: 250.1745696
• 单一同位素质量: 250.05652682
• SMILES: n1(c(=O)ccc(c1)NC(=O)OCC(F)(F)F)C
• Canonical SMILES: O=C(Nc1ccc(=O)n(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-14-4-6(2-3-7(14)15)13-8(16)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,16)
• InChIKey: NYXCFYGSTNRVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(1-methyl-6-oxopyridin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate

登记号

• MDL号: MFCD17167107
• PubChem SID: 164320661
• PubChem CID: 50988992

理论计算性质

• Acid pKa: 12.295091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5975774
• LogD (pH = 7.4): 0.59757257
• Log P: 0.59757745
• 摩尔折射率: 53.0093 cm^3
• 极化性: 18.895124 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 208 - 210°C
• 疏水性(logP): 0.551

产品相关信息

• 纯度: 95%