methyl[1-(pyridin-4-yl)ethyl]amine; bis(oxalic acid)

• ChemBase编号: 310309
• 分子式: C12H16N2O8
• 平均质量: 316.26404
• 单一同位素质量: 316.09066548
• SMILES: C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.n1ccc(C(NC)C)cc1
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.CNC(c1ccncc1)C
• InChI: InChI=1S/C8H12N2.2C2H2O4/c1-7(9-2)8-3-5-10-6-4-8;2*3-1(4)2(5)6/h3-7,9H,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: LSMWLGXNHXCTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-4-yl)ethyl]amine; bis(oxalic acid)
• IUPAC传统名: methyl[1-(pyridin-4-yl)ethyl]amine; bis(oxalic acid)
• 别名: N-methyl-1-(4-pyridinyl)ethanamine diethanedioate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4288614
• LogD (pH = 7.4): -1.2644875
• Log P: 0.73049724
• 摩尔折射率: 41.5679 cm^3
• 极化性: 16.495989 Å^3
• 极化表面积: 24.92 Å^2