2-methyl-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase编号: 62412
• 分子式: C10H17Cl2N3O
• 平均质量: 266.16748
• 单一同位素质量: 265.07486754
• SMILES: n1c(cc(nc1C)C1CNCCC1)O.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-7-12-9(5-10(14)13-7)8-3-2-4-11-6-8;;/h5,8,11H,2-4,6H2,1H3,(H,12,13,14);2*1H
• InChIKey: HSYNLMSYDPZXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC传统名: 2-methyl-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• 别名: 2-Methyl-6-(3-piperidinyl)-4-pyrimidinol dihydrochloride; 2-Methyl-6-piperidin-3-yl-pyrimidin-4-ol dihydrochloride

登记号

• MDL号: MFCD16621920
• PubChem SID: 162028151
• PubChem CID: 53398817

理论计算性质

• Acid pKa: 12.701202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.033584
• LogD (pH = 7.4): -0.9280489
• Log P: 1.2645444
• 摩尔折射率: 54.5102 cm^3
• 极化性: 20.839165 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C10H17Cl2N3O

详细说明

Sigma Aldrich - CBR00680

Other Notes
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