4-methylpiperidine-1-carboximidamide; sulfuric acid

• ChemBase编号: 251879
• 分子式: C7H17N3O4S
• 平均质量: 239.29258
• 单一同位素质量: 239.09397704
• SMILES: S(=O)(=O)(O)O.C(=N)(N1CCC(CC1)C)N
• Canonical SMILES: OS(=O)(=O)O.CC1CCN(CC1)C(=N)N
• InChI: InChI=1S/C7H15N3.H2O4S/c1-6-2-4-10(5-3-6)7(8)9;1-5(2,3)4/h6H,2-5H2,1H3,(H3,8,9);(H2,1,2,3,4)
• InChIKey: HRGPTLPBCMWSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylpiperidine-1-carboximidamide; sulfuric acid
• IUPAC传统名: 4-methylpiperidine-1-carboximidamide; sulfuric acid
• 别名: sulfuric acid compound with 4-methylpiperidine-1-carboximidamide (1:1)

登记号

• MDL号: MFCD07838303
• PubChem SID: 164307789
• PubChem CID: 16276557

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.975322
• LogD (pH = 7.4): -1.9748981
• Log P: 0.44013166
• 摩尔折射率: 52.6187 cm^3
• 极化性: 15.892349 Å^3
• 极化表面积: 53.11 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.55

产品相关信息

• 纯度: 95%
• 成盐信息: H2SO4