4-chloro-N-methylpyridine-2-carboxamide

• ChemBase编号: 51793
• 分子式: C7H7ClN2O
• 平均质量: 170.59628
• 单一同位素质量: 170.02469053
• SMILES: C(=O)(c1cc(ccn1)Cl)NC
• Canonical SMILES: CNC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
• InChIKey: BGVBBMZMEKXUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-methylpyridine-2-carboxamide
• IUPAC传统名: 4-chloro-N-methylpyridine-2-carboxamide
• 别名: 4-氯-N-甲基吡啶-2-甲酰氨; 4-Chloro-N-methylpyridine-2-carboxamide; 4-Chloro-N-methyl-2-pyridinecarboxamide; 4-Chloro-N-methylpicolinamide; 4-Chloropyridine-2-carboxylic acid methylamide; N-Methyl-4-chloro-2-pyridinecarboxamide; N-Methyl-4-chloropicolinamide; 4-Chloro-N-methylpyridine-2-carboxamide; 4-Chloro-N-methyl-2-pyridinecarboxamide; 4-Chloro-N-methylpicolinamide

登记号

• CAS号: 882167-77-3; 220000-87-3
• MDL号: MFCD02185921
• PubChem SID: 162056556
• PubChem CID: 1476814

理论计算性质

• Acid pKa: 14.075273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81978303
• LogD (pH = 7.4): 0.81978464
• Log P: 0.81978476
• 摩尔折射率: 42.309 cm^3
• 极化性: 16.043402 Å^3
• 极化表面积: 41.99 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale-Yellow Solid
• 熔点: 38 - 40°C; 39-43°C; 40 - 44 °C; 40-44°C; 41-43°C
• 疏水性(logP): 1.25

安全信息

• 保存条件: -20°C Freezer; Store under N2 at -18°C
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: >95%; 95%; 97%; 98%