ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride

• ChemBase编号: 248271
• 分子式: C11H17Cl2N3O2
• 平均质量: 294.17758
• 单一同位素质量: 293.06978216
• SMILES: N1(c2ncc(C(=O)OCC)cc2)CC(C1)N.Cl.Cl
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CC(C1)N.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-2-16-11(15)8-3-4-10(13-5-8)14-6-9(12)7-14;;/h3-5,9H,2,6-7,12H2,1H3;2*1H
• InChIKey: GGDKWARRRLJPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride
• IUPAC传统名: ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride
• 别名: ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride

登记号

• PubChem SID: 164304181
• PubChem CID: 71758431

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.043713
• LogD (pH = 7.4): -0.89229786
• Log P: 0.909618
• 摩尔折射率: 61.0681 cm^3
• 极化性: 23.16738 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.043

产品相关信息

• 纯度: 95%