4-(4-methylpiperidin-1-yl)anilinium; tetrafluoroboranuide

• ChemBase编号: 279382
• 分子式: C12H18BF4N2
• 平均质量: 277.0893328
• 单一同位素质量: 277.14991687
• SMILES: N1(c2ccc([NH2+])cc2)CCC(CC1)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC1CCN(CC1)c1ccc(cc1)[NH2+]
• InChI: InChI=1S/C12H18N2.BF4/c1-10-6-8-14(9-7-10)12-4-2-11(13)3-5-12;2-1(3,4)5/h2-5,10H,6-9,13H2,1H3;/q;-1/p+1
• InChIKey: SCBRBVQNAULFRV-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperidin-1-yl)anilinium; tetrafluoroboranuide
• IUPAC传统名: 4-(4-methylpiperidin-1-yl)anilinium tetrafluoroborate
• 别名: 4-(4-methylpiperidin-1-yl)anilinium; tetrafluoroboranuide

登记号

• MDL号: MFCD20233661
• PubChem SID: 164335292
• PubChem CID: 54595266

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.6914986
• LogD (pH = 7.4): 2.1724465
• Log P: 2.389749
• 摩尔折射率: 72.1084 cm^3
• 极化性: 23.245863 Å^3
• 极化表面积: 30.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 186 - 188°C
• 疏水性(logP): 2.168

产品相关信息

• 纯度: 95%