[(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride

• ChemBase编号: 262880
• 分子式: C13H14BrCl2FN2
• 平均质量: 368.0720632
• 单一同位素质量: 365.97014404
• SMILES: c1(c(ccc(c1)Br)CNCc1ncccc1)F.Cl.Cl
• Canonical SMILES: Brc1ccc(c(c1)F)CNCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H12BrFN2.2ClH/c14-11-5-4-10(13(15)7-11)8-16-9-12-3-1-2-6-17-12;;/h1-7,16H,8-9H2;2*1H
• InChIKey: NOXHWUWSDQUMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride
• IUPAC传统名: [(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride
• 别名: [(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride

登记号

• MDL号: MFCD13195906
• PubChem SID: 164318790
• PubChem CID: 45792183

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3974684
• LogD (pH = 7.4): 2.8430622
• Log P: 3.0313218
• 摩尔折射率: 69.0787 cm^3
• 极化性: 26.65496 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.177

产品相关信息

• 纯度: 95%