(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine hydrobromide

• ChemBase编号: 30492
• 分子式: C11H17BrN2O
• 平均质量: 273.16948
• 单一同位素质量: 272.05242517
• SMILES: n1cc(CNCC2OCCC2)ccc1.Br
• Canonical SMILES: C1COC(C1)CNCc1cccnc1.Br
• InChI: InChI=1S/C11H16N2O.BrH/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11;/h1,3,5,7,11,13H,2,4,6,8-9H2;1H
• InChIKey: JDRBWFKDKIQFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine hydrobromide
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine hydrobromide
• 别名: Pyridin-3-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

登记号

• MDL号: MFCD11506462
• PubChem SID: 160993799
• PubChem CID: 46736412

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.270557
• LogD (pH = 7.4): -0.7467984
• Log P: 0.7325112
• 摩尔折射率: 55.4038 cm^3
• 极化性: 21.96531 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false