methyl 5,6-dimethoxypyridine-2-carboxylate

• ChemBase编号: 32973
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: c1(c(nc(cc1)C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)OC)OC
• InChI: InChI=1S/C9H11NO4/c1-12-7-5-4-6(9(11)14-3)10-8(7)13-2/h4-5H,1-3H3
• InChIKey: PVGFGXWPUXNVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,6-dimethoxypyridine-2-carboxylate
• IUPAC传统名: methyl 5,6-dimethoxypyridine-2-carboxylate
• 别名: Methyl 5,6-dimethoxypicolinate; Methyl 5,6-dimethoxypicolinate

登记号

• CAS号: 324028-87-7
• MDL号: MFCD11857720
• PubChem SID: 160996280
• PubChem CID: 46736843

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2240149
• LogD (pH = 7.4): 1.2240157
• Log P: 1.2240157
• 摩尔折射率: 48.7943 cm^3
• 极化性: 18.975584 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 4
• 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%
• Empirical Formula (Hill Notation): C9H11NO4

详细说明

Sigma Aldrich - ADE000583

Other Notes
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