N-[3-(1,3-dioxolan-2-yl)pyridin-4-yl]-2,2-dimethylpropanamide

• ChemBase编号: 23737
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: n1ccc(c(c1)C1OCCO1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1C1OCCO1
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)12(16)15-10-4-5-14-8-9(10)11-17-6-7-18-11/h4-5,8,11H,6-7H2,1-3H3,(H,14,15,16)
• InChIKey: CUWJOTJGPLHLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-dioxolan-2-yl)pyridin-4-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-(1,3-dioxolan-2-yl)pyridin-4-yl]-2,2-dimethylpropanamide
• 别名: N-(3-[1,3]Dioxolan-2-yl-pyridin-4-yl)-2,2-dimethyl-propionamide; N-(3-[1,3]Dioxolan-2-yl-pyridin-4-yl)-2,2-dimethyl-propionamide

登记号

• CAS号: 773087-36-8
• MDL号: MFCD06210003
• PubChem SID: 160987044
• PubChem CID: 24229164

理论计算性质

• Acid pKa: 12.636215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6388648
• LogD (pH = 7.4): 1.773858
• Log P: 1.7759745
• 摩尔折射率: 67.8457 cm^3
• 极化性: 26.027111 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 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

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H18N2O3

详细说明

Sigma Aldrich - ADE000329

Other Notes
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