2-(4-ethylpiperazin-1-yl)pyridine-4-carboximidamide dihydrochloride

• ChemBase编号: 264949
• 分子式: C12H21Cl2N5
• 平均质量: 306.23464
• 单一同位素质量: 305.11740106
• SMILES: c1(N2CCN(CC2)CC)cc(C(=N)N)ccn1.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)c1nccc(c1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C12H19N5.2ClH/c1-2-16-5-7-17(8-6-16)11-9-10(12(13)14)3-4-15-11;;/h3-4,9H,2,5-8H2,1H3,(H3,13,14);2*1H
• InChIKey: XDRIROKUALTYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)pyridine-4-carboximidamide dihydrochloride
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)pyridine-4-carboximidamide dihydrochloride
• 别名: 2-(4-ethylpiperazin-1-yl)pyridine-4-carboximidamide dihydrochloride

登记号

• MDL号: MFCD14705681
• PubChem SID: 164320859
• PubChem CID: 47002331

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.026563
• LogD (pH = 7.4): -2.2861307
• Log P: 0.5824708
• 摩尔折射率: 81.1144 cm^3
• 极化性: 26.106342 Å^3
• 极化表面积: 69.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 294 - 296°C
• 疏水性(logP): 0.768

产品相关信息

• 纯度: 95%