4-(4-methylpiperazin-1-yl)pyridine-2-carboximidamide hydrochloride

• ChemBase编号: 246117
• 分子式: C11H18ClN5
• 平均质量: 255.74712
• 单一同位素质量: 255.12507328
• SMILES: N1(c2cc(C(=N)N)ncc2)CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccnc(c1)C(=N)N.Cl
• InChI: InChI=1S/C11H17N5.ClH/c1-15-4-6-16(7-5-15)9-2-3-14-10(8-9)11(12)13;/h2-3,8H,4-7H2,1H3,(H3,12,13);1H
• InChIKey: FHJKVHARTGOXCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD23144222
• PubChem SID: 164302027
• PubChem CID: 71757884

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.402212
• LogD (pH = 7.4): -1.8092003
• Log P: 0.017055627
• 摩尔折射率: 75.6803 cm^3
• 极化性: 24.265156 Å^3
• 极化表面积: 69.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): 0.239

产品相关信息

• 纯度: 95%