4-amino-2-[(ethylamino)methyl]phenol

• ChemBase编号: 168400
• 分子式: C9H14N2O
• 平均质量: 166.22026
• 单一同位素质量: 166.11061308
• SMILES: c1cc(cc(c1O)CNCC)N
• Canonical SMILES: CCNCc1cc(N)ccc1O
• InChI: InChI=1S/C9H14N2O/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6,10H2,1H3
• InChIKey: CHECSLQUJPKGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[(ethylamino)methyl]phenol
• IUPAC传统名: 4-amino-2-[(ethylamino)methyl]phenol
• 别名: 4-Amino-2-[(ethylamino)methyl]phenol Dihydrochloride; 2-[(Ethylamino)methyl]-4-aminophenol Dihydrochloride

登记号

• CAS号: 86177-06-2
• PubChem SID: 162262532
• PubChem CID: 13015351

理论计算性质

• Acid pKa: 9.159872
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5777957
• LogD (pH = 7.4): -1.7675672
• Log P: -0.22369382
• 摩尔折射率: 50.7359 cm^3
• 极化性: 19.120422 Å^3
• 极化表面积: 58.28 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: Methanol; Water
• 外观: Dark-Red Solid

详细说明

Toronto Research Chemicals - E898820

Used in the synthesis of N-[4-[[4-alkoxy-3-[(dialkylamino)methyl]phenyl]amino]-2-pyrimidinyl]-N'-phenylguanidines with antifilarial activity.

参考文献

• Angelo, M., et al.: J. Med. Chem., 26, 1258 (1983)