4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide

• ChemBase编号: 53702
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: C(=O)(c1cc(Oc2ccc(N)cc2)ccn1)NC
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)
• InChIKey: RXZZBPYPZLAEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide
• 别名: 4-(4-Aminophenoxy)-N-methylpyridine-2-carboxamide; 4-(4-Aminophenoxy)-N-methylpicolinamide; 4-(4-Aminophenoxy)-N-methyl-2-pyridinecarboxamide; 4-(4-Aminophenoxy)-N-methylpicolinamide; 4-[[2-(N-Methylcarbamoyl)-4-pyridyl]oxy]aniline; [4-(4-Aminophenoxy)(2-pyridyl)]-N-methylcarboxamide

登记号

• CAS号: 284462-37-9
• MDL号: MFCD08692047
• PubChem SID: 162058465
• PubChem CID: 16655129

理论计算性质

• Acid pKa: 13.995762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8709977
• LogD (pH = 7.4): 0.8868947
• Log P: 0.8871013
• 摩尔折射率: 68.4454 cm^3
• 极化性: 25.580072 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Light-Brown Solid
• 熔点: 110-112°C; LMS °C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%; 97%

详细说明

Toronto Research Chemicals - A618940

Sorafenib intermediate