3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenol

• ChemBase编号: 170355
• 分子式: C9H9Cl2N3O
• 平均质量: 246.09326
• 单一同位素质量: 245.01226728
• SMILES: c1(cc(cc(c1NC1=NCCN1)Cl)O)Cl
• Canonical SMILES: Oc1cc(Cl)c(c(c1)Cl)NC1=NCCN1
• InChI: InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)
• InChIKey: NTWBRPXHGAXREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenol
• IUPAC传统名: 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenol
• 别名: 3,5-Dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenol; p-Hydroxyclonidine; ST 666; 4-Hydroxy Clonidine

登记号

• CAS号: 57101-48-1
• PubChem SID: 164226265
• PubChem CID: 92660

理论计算性质

• Acid pKa: 8.673006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.024432234
• LogD (pH = 7.4): 1.4637877
• Log P: 1.7845898
• 摩尔折射率: 61.0697 cm^3
• 极化性: 22.595646 Å^3
• 极化表面积: 56.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H918400

A metabolite of Clonidine.

参考文献

• Rouot, B., et al.: J. Med. Chem., 19, 1049 (1976)
• Broto, P., et al.: Eur. J. Med. Chem., 19, 71 (1976)
• Akamatsu, M., et al.: J. Pharm. Sci., 83, 1026 (1976)