5-chloro-2,3-dimethoxypyridine-4-carboxylic acid

• ChemBase编号: 65592
• 分子式: C8H8ClNO4
• 平均质量: 217.60642
• 单一同位素质量: 217.01418542
• SMILES: c1(cnc(c(c1C(=O)O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ncc(c1C(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO4/c1-13-6-5(8(11)12)4(9)3-10-7(6)14-2/h3H,1-2H3,(H,11,12)
• InChIKey: UGNGWVBHFYKDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2,3-dimethoxypyridine-4-carboxylic acid
• IUPAC传统名: 5-chloro-2,3-dimethoxypyridine-4-carboxylic acid
• 别名: 5-Chloro-2,3-dimethoxyisonicotinic acid; 5-Chloro-2,3-dimethoxyisonicotinic acid

登记号

• MDL号: MFCD20487002
• PubChem SID: 162031331
• PubChem CID: 71299094

理论计算性质

• Acid pKa: 4.1657457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0548481
• LogD (pH = 7.4): -1.7601581
• Log P: 1.296316
• 摩尔折射率: 49.202 cm^3
• 极化性: 18.91045 Å^3
• 极化表面积: 68.65 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%
• Empirical Formula (Hill Notation): C8H8ClNO4

详细说明

Sigma Aldrich - ADE000228

Other Notes
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