5-chloro-2,3-dimethoxypyridin-4-ol

• ChemBase编号: 65594
• 分子式: C7H8ClNO3
• 平均质量: 189.59632
• 单一同位素质量: 189.0192708
• SMILES: c1(cnc(c(c1O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ncc(c1O)Cl
• InChI: InChI=1S/C7H8ClNO3/c1-11-6-5(10)4(8)3-9-7(6)12-2/h3H,1-2H3,(H,9,10)
• InChIKey: OOEUNQWRQZZVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2,3-dimethoxypyridin-4-ol
• IUPAC传统名: 5-chloro-2,3-dimethoxypyridin-4-ol
• 别名: 5-Chloro-2,3-dimethoxypyridin-4-ol; 5-Chloro-2,3-dimethoxypyridin-4-ol

登记号

• MDL号: MFCD20487004
• PubChem SID: 162031333
• PubChem CID: 50989281

理论计算性质

• Acid pKa: 9.200265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3350791
• LogD (pH = 7.4): 1.3285034
• Log P: 1.3351678
• 摩尔折射率: 43.9267 cm^3
• 极化性: 17.104033 Å^3
• 极化表面积: 51.58 Å^2
• 可自由旋转的化学键: 2
• 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): C7H8ClNO3

详细说明

Sigma Aldrich - ADE000230

Other Notes
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