5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride

• ChemBase编号: 244430
• 分子式: C8H16Cl2N2O2
• 平均质量: 243.13084
• 单一同位素质量: 242.05888312
• SMILES: C1(N2CC(N(C1)CC2)C)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C1CN2CCN1CC2C.Cl.Cl
• InChI: InChI=1S/C8H14N2O2.2ClH/c1-6-4-10-3-2-9(6)5-7(10)8(11)12;;/h6-7H,2-5H2,1H3,(H,11,12);2*1H
• InChIKey: LYOWFBNPXGTWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride
• IUPAC传统名: 5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride
• 别名: 5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride

登记号

• PubChem SID: 164300340
• PubChem CID: 71757501

理论计算性质

• Acid pKa: 3.123931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7493043
• LogD (pH = 7.4): -2.7653058
• Log P: -2.7487583
• 摩尔折射率: 44.3179 cm^3
• 极化性: 17.597128 Å^3
• 极化表面积: 43.78 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: 219 - 221°C
• 疏水性(logP): 0.623

产品相关信息

• 纯度: 95%