3-(3-bromopropyl)pyridine hydrobromide

• ChemBase编号: 163044
• 分子式: C8H11Br2N
• 平均质量: 280.98764
• 单一同位素质量: 278.92582336
• SMILES: c1cncc(c1)CCCBr.Br
• Canonical SMILES: BrCCCc1cccnc1.Br
• InChI: InChI=1S/C8H10BrN.BrH/c9-5-1-3-8-4-2-6-10-7-8;/h2,4,6-7H,1,3,5H2;1H
• InChIKey: KQVWDZPGKCWJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-bromopropyl)pyridine hydrobromide
• IUPAC传统名: 3-(3-bromopropyl)pyridine hydrobromide
• 别名: 3-(3-Pyridinyl)propyl Bromide Hydrobromide; 3-(3-Bromopropyl)pyridine Hydrobromide

登记号

• CAS号: 41038-63-5
• PubChem SID: 162257179
• PubChem CID: 12701569

理论计算性质

• LogD (pH = 7.4): 2.2559988
• Log P: 2.2615407
• 摩尔折射率: 46.1075 cm^3
• 极化性: 17.546726 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9796221

详细说明

Toronto Research Chemicals - B686715

Used for preparation of thiophene and pyrrole derivatives as platelet aggregation inhibitors.

参考文献

• Tasso, B., et al.: J. Med. Chem., et al.: 52, 4345 (2009)