6-chloro-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 143909
• 分子式: C8H9ClN2O
• 平均质量: 184.62286
• 单一同位素质量: 184.0403406
• SMILES: CN(C)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C8H9ClN2O/c1-11(2)8(12)6-3-4-7(9)10-5-6/h3-5H,1-2H3
• InChIKey: BPMBBXCPGAFTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-Chloro-N,N-dimethylnicotinamide; 6-chloro-N,N-dimethylnicotinamide; 6-chloro-N,N-dimethylpyridine-3-carboxamide

登记号

• CAS号: 54864-83-4
• MDL号: MFCD08588286
• PubChem SID: 162238126
• PubChem CID: 12364231

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.87778705
• LogD (pH = 7.4): 0.87778765
• Log P: 0.87778765
• 摩尔折射率: 48.639 cm^3
• 极化性: 17.92309 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 67 - 69°C
• 疏水性(logP): 0.256

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H9ClN2O

详细说明

Sigma Aldrich - CBR00393

Other Notes
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