4-bromopyridazine hydrobromide

• ChemBase编号: 163050
• 分子式: C4H4Br2N2
• 平均质量: 239.89596
• 单一同位素质量: 237.87412214
• SMILES: c1nnccc1Br.Br
• Canonical SMILES: Brc1ccnnc1.Br
• InChI: InChI=1S/C4H3BrN2.BrH/c5-4-1-2-6-7-3-4;/h1-3H;1H
• InChIKey: KSJDIQGRNABAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromopyridazine hydrobromide
• IUPAC传统名: 4-bromopyridazine hydrobromide
• 别名: 4-Bromopyridazine Hydrobromide

登记号

• CAS号: 1220039-64-4
• PubChem SID: 162257185
• PubChem CID: 53407906

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5444697
• LogD (pH = 7.4): 0.54455495
• Log P: 0.5445561
• 摩尔折射率: 31.3872 cm^3
• 极化性: 11.51547 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B686785

A mono-substituted pyridazine derivative used in the preparation of γ-secretase modulators.

参考文献

• Luebbers, T. et al.: Bioorg. Med. Chem. Lett., 21, 6554 (2011)