methyl 6-(piperazin-1-yl)pyridazine-3-carboxylate dihydrochloride

• ChemBase编号: 241824
• 分子式: C10H16Cl2N4O2
• 平均质量: 295.16564
• 单一同位素质量: 294.06503113
• SMILES: n1c(C(=O)OC)ccc(n1)N1CCNCC1.Cl.Cl
• Canonical SMILES: COC(=O)c1ccc(nn1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H14N4O2.2ClH/c1-16-10(15)8-2-3-9(13-12-8)14-6-4-11-5-7-14;;/h2-3,11H,4-7H2,1H3;2*1H
• InChIKey: DOJPXMYMIBYVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(piperazin-1-yl)pyridazine-3-carboxylate dihydrochloride
• IUPAC传统名: methyl 6-(piperazin-1-yl)pyridazine-3-carboxylate dihydrochloride
• 别名: methyl 6-(piperazin-1-yl)pyridazine-3-carboxylate dihydrochloride

登记号

• MDL号: MFCD22565937
• PubChem SID: 164297734
• PubChem CID: 71756889

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7899027
• LogD (pH = 7.4): -1.187947
• Log P: 0.13170376
• 摩尔折射率: 60.9152 cm^3
• 极化性: 22.320526 Å^3
• 极化表面积: 67.35 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

• 疏水性(logP): -0.228

产品相关信息

• 纯度: 95%