5-chloro-6-(morpholin-4-yl)pyridine-3-carboxylic acid

• ChemBase编号: 123469
• 分子式: C10H11ClN2O3
• 平均质量: 242.65894
• 单一同位素质量: 242.0458199
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCOCC1
• Canonical SMILES: Clc1cc(cnc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C10H11ClN2O3/c11-8-5-7(10(14)15)6-12-9(8)13-1-3-16-4-2-13/h5-6H,1-4H2,(H,14,15)
• InChIKey: XFBOTZZNNGDKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(morpholin-4-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-(morpholin-4-yl)pyridine-3-carboxylic acid
• 别名: 5-chloro-6-morpholinonicotinic acid

登记号

• PubChem SID: 162217822
• PubChem CID: 19869906

理论计算性质

• Acid pKa: 3.9804878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20870604
• LogD (pH = 7.4): -1.7628033
• Log P: 1.1554068
• 摩尔折射率: 59.7787 cm^3
• 极化性: 22.257639 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