methyl 3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate

• ChemBase编号: 32995
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H17ClN2O3/c1-14(2,3)13(19)17-10-7-5-9(16-12(10)15)6-8-11(18)20-4/h5-8H,1-4H3,(H,17,19)/b8-6+
• InChIKey: JSSQVTYEWVSSBO-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate; methyl (2E)-3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate
• IUPAC传统名: methyl 3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate; methyl (2E)-3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate
• 别名: Methyl 3-(6-chloro-5-pivalamidopyridin-2-yl)acrylate; Methyl 3-(6-chloro-5-pivalamidopyridin-2-yl)-acrylate; Methyl 3-(6-chloro-5-pivalamidopyridin-2-yl)acrylate

登记号

• MDL号: MFCD11857739
• PubChem SID: 160996302
• PubChem CID: 46736864

理论计算性质

• Acid pKa: 11.74604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3927696
• LogD (pH = 7.4): 3.3927524
• Log P: 3.392771
• 摩尔折射率: 79.6565 cm^3
• 极化性: 29.786491 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C14H17ClN2O3

详细说明

Sigma Aldrich - ADE000604

Other Notes
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