5-phenyl-1,3-thiazole-2,4-diamine hydrobromide

• ChemBase编号: 106935
• 分子式: C9H10BrN3S
• 平均质量: 272.1648
• 单一同位素质量: 270.97788034
• SMILES: Br.Nc1nc(N)c(s1)c1ccccc1
• Canonical SMILES: Nc1nc(c(s1)c1ccccc1)N.Br
• InChI: InChI=1S/C9H9N3S.BrH/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6;/h1-5H,10H2,(H2,11,12);1H
• InChIKey: JFSDUFWHNHMSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-1,3-thiazole-2,4-diamine hydrobromide
• IUPAC传统名: amiphenazole hydrobromide
• 别名: 2,4-DIAMINO-5-PHENYLTHIAZOLE HBr; 5-Phenyl-2,4-thiazolediamine Hydrobromide; Amiphenazole Hydrobromide; Diamino-5-phenylthiazole Hydrobromide

登记号

• CAS号: 6020-54-8; 942-31-4
• PubChem SID: 162094843
• PubChem CID: 145824

理论计算性质

• Acid pKa: 17.10975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7937844
• LogD (pH = 7.4): 1.8953536
• Log P: 1.8968257
• 摩尔折射率: 55.3743 cm^3
• 极化性: 21.29965 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05201947

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - D416590

Diamino-5-phenylthiazole Hydrobromide is an phenylthiazole derivative used in the preparation of antiallergic and antiinflammatory agents.

参考文献

• Ban, M. et al.: Bioorg. Med. Chem., 6, 1069 (1998)