2-(4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride

• ChemBase编号: 278974
• 分子式: C8H16ClNO3
• 平均质量: 209.67054
• 单一同位素质量: 209.08187106
• SMILES: C(C1(CCN(CC1)C)O)C(=O)O.Cl
• Canonical SMILES: CN1CCC(CC1)(O)CC(=O)O.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-9-4-2-8(12,3-5-9)6-7(10)11;/h12H,2-6H2,1H3,(H,10,11);1H
• InChIKey: HWSAIGGMTQOPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride
• IUPAC传统名: (4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride
• 别名: 2-(4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride

登记号

• MDL号: MFCD20233562
• PubChem SID: 164334884
• PubChem CID: 54595067

理论计算性质

• Acid pKa: 4.181296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5881
• LogD (pH = 7.4): -3.595824
• Log P: -3.5773137
• 摩尔折射率: 44.386 cm^3
• 极化性: 17.444298 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 167 - 169°C
• 疏水性(logP): -3.169

产品相关信息

• 纯度: 95%