2-methyl-1-(pyridin-3-yl)propan-1-amine dihydrochloride

• ChemBase编号: 143872
• 分子式: C9H16Cl2N2
• 平均质量: 223.14274
• 单一同位素质量: 222.06905388
• SMILES: CC(C)C(c1cccnc1)N.Cl.Cl
• Canonical SMILES: CC(C(c1cccnc1)N)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-7(2)9(10)8-4-3-5-11-6-8;;/h3-7,9H,10H2,1-2H3;2*1H
• InChIKey: HRPFEVDYCALKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(pyridin-3-yl)propan-1-amine dihydrochloride
• IUPAC传统名: 2-methyl-1-(pyridin-3-yl)propan-1-amine dihydrochloride
• 别名: 2-Methyl-1-(3-pyridinyl)-1-propanamine dihydrochloride

登记号

• MDL号: MFCD09864466
• PubChem SID: 162238089
• PubChem CID: 47000787

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8055274
• LogD (pH = 7.4): -0.87414163
• Log P: 1.185412
• 摩尔折射率: 45.7889 cm^3
• 极化性: 18.342764 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H16Cl2N2

详细说明

Sigma Aldrich - CBR00667

Other Notes
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