3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

• ChemBase编号: 126966
• 分子式: C17H18Br2N4O2
• 平均质量: 470.15842
• 单一同位素质量: 467.97964984
• SMILES: Brc1cc(ccc1OCCCOc1ccc(C(=N)N)cc1Br)C(=N)N
• Canonical SMILES: Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=N)N)C(=N)N
• InChI: InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
• InChIKey: GMJFVGRUYJHMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide
• IUPAC传统名: brolene
• 别名: Dibrompropamidine; 4,4'-[1,3-Propanediylbis(oxy)]bis[3-bromobenzenecarboximidamide Dihydrochloride; 2,2'-Dibromopropamidine; 4,4'-(Trimethylenedioxy)bis(3-bromobenzamidine) Dihydrochloride; Dibrompropamidine Dihydrochloride; Dibromopropamidine Dihydrochloride

登记号

• CAS号: 496-00-4; 50357-61-4
• PubChem SID: 162221290
• PubChem CID: 11974
• ATC码: D08AC01; S01AX14
• CHEMBL: 30044
• Chemspider ID: 11479
• KEGG ID: D07204
• 维基百科标题: Dibrompropamidine

理论计算性质

• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.9326708
• LogD (pH = 7.4): -1.9155384
• Log P: 2.898026
• 摩尔折射率: 126.5294 cm^3
• 极化性: 39.894257 Å^3
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off -White Solid
• 熔点: 301-303°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D425800

Antibacterial. Clinical use in Acanthamoeba keratitis.

参考文献

• Wien, R., et al.: Lancet, 254, 711 (1948)
• Furr, J.R., et al.: Int. J. Pharm., 34, 115 (1948)
• Wiens, J.J., et al.: Can. J. Ophthalmol., 23, 107 (1948)