2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride

• ChemBase编号: 245755
• 分子式: C9H12ClNO2
• 平均质量: 201.65008
• 单一同位素质量: 201.05565631
• SMILES: C(C(=O)O)(c1cnccc1)(C)C.Cl
• Canonical SMILES: OC(=O)C(c1cccnc1)(C)C.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-9(2,8(11)12)7-4-3-5-10-6-7;/h3-6H,1-2H3,(H,11,12);1H
• InChIKey: ASRHMGNFTHBRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride
• IUPAC传统名: 2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride
• 别名: 2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride

登记号

• MDL号: MFCD23144144
• PubChem SID: 164301665
• PubChem CID: 71757795

理论计算性质

• Acid pKa: 3.8025885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019352546
• LogD (pH = 7.4): -1.5908898
• Log P: 0.58776325
• 摩尔折射率: 44.2842 cm^3
• 极化性: 17.309927 Å^3
• 极化表面积: 50.19 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: 139 - 141°C
• 疏水性(logP): 0.625

产品相关信息

• 纯度: 95%