methyl 2-(2,2-dimethylpropanamido)pyridine-4-carboxylate

• ChemBase编号: 16258
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: c1cnc(cc1C(=O)OC)NC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1ccnc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-9-7-8(5-6-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: VIINVAGIQKVNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,2-dimethylpropanamido)pyridine-4-carboxylate
• IUPAC传统名: methyl 2-(2,2-dimethylpropanamido)pyridine-4-carboxylate
• 别名: 2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester; 2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester

登记号

• CAS号: 470463-38-8
• MDL号: MFCD04039862
• PubChem SID: 160979565
• PubChem CID: 17750159

理论计算性质

• Acid pKa: 11.888557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3903985
• LogD (pH = 7.4): 2.3907368
• Log P: 2.3907547
• 摩尔折射率: 64.8053 cm^3
• 极化性: 24.287048 Å^3
• 极化表面积: 68.29 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: 75.1-75.2°C

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): C12H16N2O3

详细说明

Sigma Aldrich - ADE000243

Other Notes
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