2-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride

• ChemBase编号: 246393
• 分子式: C11H16Cl2N2
• 平均质量: 247.16414
• 单一同位素质量: 246.06905388
• SMILES: C1(=CCNCC1)c1cnc(cc1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(cn1)C1=CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H14N2.2ClH/c1-9-2-3-11(8-13-9)10-4-6-12-7-5-10;;/h2-4,8,12H,5-7H2,1H3;2*1H
• InChIKey: LTGBYQNBDXNDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride
• IUPAC传统名: 2-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride
• 别名: 2-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride

登记号

• PubChem SID: 164302303
• PubChem CID: 71757974

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.537726
• LogD (pH = 7.4): -1.2473751
• Log P: 0.8810698
• 摩尔折射率: 54.6096 cm^3
• 极化性: 21.06128 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.241

产品相关信息

• 纯度: 95%