4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride

• ChemBase编号: 252854
• 分子式: C12H17ClN2O3
• 平均质量: 272.72798
• 单一同位素质量: 272.09277009
• SMILES: N1(c2cc(C(=O)O)ncc2)CC(OC(C1)C)C.Cl
• Canonical SMILES: CC1OC(C)CN(C1)c1ccnc(c1)C(=O)O.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-8-6-14(7-9(2)17-8)10-3-4-13-11(5-10)12(15)16;/h3-5,8-9H,6-7H2,1-2H3,(H,15,16);1H
• InChIKey: FPBQZINOBOANLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride
• IUPAC传统名: 4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride
• 别名: 4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD08692033
• PubChem SID: 164308764
• PubChem CID: 16382664

理论计算性质

• Acid pKa: 2.1860855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1582041
• LogD (pH = 7.4): -0.17580917
• Log P: -0.15773362
• 摩尔折射率: 63.126 cm^3
• 极化性: 23.950466 Å^3
• 极化表面积: 62.66 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: 258 - 260°C
• 疏水性(logP): 2.627

产品相关信息

• 纯度: 95%
• 成盐信息: HCl