2-(2-bromoethyl)-1-methylpiperidine hydrobromide

• ChemBase编号: 143716
• 分子式: C8H17Br2N
• 平均质量: 287.03528
• 单一同位素质量: 284.97277355
• SMILES: CN1CCCCC1CCBr.Br
• Canonical SMILES: BrCCC1CCCCN1C.Br
• InChI: InChI=1S/C8H16BrN.BrH/c1-10-7-3-2-4-8(10)5-6-9;/h8H,2-7H2,1H3;1H
• InChIKey: PYOYPRZOFTXHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromoethyl)-1-methylpiperidine hydrobromide
• IUPAC传统名: 2-(2-bromoethyl)-1-methylpiperidine hydrobromide
• 别名: 2-(2-Bromoethyl)-1-methylpiperidine hydrobromide

登记号

• MDL号: MFCD09864560
• PubChem SID: 162237933
• PubChem CID: 53398830

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.9946438
• LogD (pH = 7.4): 0.7189602
• Log P: 2.0102475
• 摩尔折射率: 48.9925 cm^3
• 极化性: 18.915834 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H17Br2N

详细说明

Sigma Aldrich - CBR00713

Other Notes
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