8-(bromomethyl)isoquinoline

• ChemBase编号: 162969
• 分子式: C10H8BrN
• 平均质量: 222.08122
• 单一同位素质量: 220.98401126
• SMILES: c1ccc2c(c1CBr)cncc2
• Canonical SMILES: BrCc1cccc2c1cncc2
• InChI: InChI=1S/C10H8BrN/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6H2
• InChIKey: HMNMLTSJDRYDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(bromomethyl)isoquinoline
• IUPAC传统名: 8-(bromomethyl)isoquinoline
• 别名: 8-Bromomethylisoquinoline; 8-(Bromomethyl)isoquinoline

登记号

• CAS号: 942579-56-8
• PubChem SID: 162257104
• PubChem CID: 44119196

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4271383
• LogD (pH = 7.4): 2.516486
• Log P: 2.5177875
• 摩尔折射率: 53.2017 cm^3
• 极化性: 21.339777 Å^3
• 极化表面积: 12.89 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 - B685390

Condensed heterocyclic compound useful as DPP-IV inhibitors and their preparation.

参考文献

• Hartree, E.F., et al.: Anal. Biochem., 48, 422 (1972)
• Garnier, C., et al.: Eur. J. Biochem., 82, 293 (1972)
• Galanakis, D., et al.: Bioorg. Med. Chem. Lett., 14, 4231 (1972)