1-N-(pyridin-4-yl)benzene-1,2-diamine

• ChemBase编号: 159725
• 分子式: C11H11N3
• 平均质量: 185.22514
• 单一同位素质量: 185.09529737
• SMILES: c1ccc(c(c1)N)Nc1ccncc1
• Canonical SMILES: Nc1ccccc1Nc1ccncc1
• InChI: InChI=1S/C11H11N3/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-8H,12H2,(H,13,14)
• InChIKey: WDRQNOGGIOMQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N-(pyridin-4-yl)benzene-1,2-diamine
• IUPAC传统名: 1-N-(pyridin-4-yl)benzene-1,2-diamine
• 别名: N1-4-Pyridinyl-1,2-benzenediamine; NSC 155702; 4-(2-Aminoanilino)pyridine

登记号

• CAS号: 65053-26-1
• PubChem SID: 162253860
• PubChem CID: 291132

理论计算性质

• Acid pKa: 18.735727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39172614
• LogD (pH = 7.4): 0.8438067
• Log P: 1.3665732
• 摩尔折射率: 57.0877 cm^3
• 极化性: 21.309725 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethylformamide; DMSO
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - A583160

An intermediate used to prepare Timiperone as well as cyclooxygenase-2 inhibitors and adrenergic agents

参考文献

• Eftink, M.R., et al.: J. Phys. Chem., 99, 5713 (1995)
• Palmer, B.D., et al.: J. Med. Chem., 41, 5457 (1995)
• Pinto, I., et al.: J. Med. Chem., 51, 7205 (1995)