3-chloro-6-methoxy-N-methylpyridine-2-carboxamide

• ChemBase编号: 88346
• 分子式: C8H9ClN2O2
• 平均质量: 200.62226
• 单一同位素质量: 200.03525522
• SMILES: n1c(c(ccc1OC)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(OC)ccc1Cl
• InChI: InChI=1S/C8H9ClN2O2/c1-10-8(12)7-5(9)3-4-6(11-7)13-2/h3-4H,1-2H3,(H,10,12)
• InChIKey: YEZUNGLSHZWQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methoxy-N-methylpyridine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methoxy-N-methylpyridine-2-carboxamide
• 别名: 3-Chloro-6-methoxy-2-(methylcarbamoyl)pyridine; 3-Chloro-6-methoxy-N-methylpyridine-2-carboxamide

登记号

• PubChem SID: 162104581
• PubChem CID: 51341993

理论计算性质

• Acid pKa: 12.976534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.256571
• LogD (pH = 7.4): 1.25657
• Log P: 1.256571
• 摩尔折射率: 49.0857 cm^3
• 极化性: 18.62274 Å^3
• 极化表面积: 51.22 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: Harmful/Irritant/Store under Argon