4-[(1,1-2H2)ethyl](2H3)pyridine-2-carboxylic acid hydrochloride

• ChemBase编号: 168637
• 分子式: C8H10ClNO2
• 平均质量: 187.6235
• 单一同位素质量: 187.04000625
• SMILES: c1cnc(cc1CC)C(=O)O.Cl
• Canonical SMILES: CCc1ccnc(c1)C(=O)O.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-2-6-3-4-9-7(5-6)8(10)11;/h3-5H,2H2,1H3,(H,10,11);1H
• InChIKey: UUVIZQWGMATQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,1-^2H₂)ethyl](^2H₃)pyridine-2-carboxylic acid hydrochloride
• IUPAC传统名: 4-[(1,1-^2H₂)ethyl](^2H₃)pyridine-2-carboxylic acid hydrochloride
• 别名: 4-Ethyl-2-pyridinecarboxylic Acid-d5 Hydrochloride; 4-Ethylpyridine-2-carboxylic Acid-d5 Hydrochloride; 4-Ethyl-pyridine-2-carboxylic Acid-d5, Hydrochloride

登记号

• PubChem SID: 162262769
• PubChem CID: 71316625

理论计算性质

• Acid pKa: 0.9992899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.055302348
• LogD (pH = 7.4): -0.96847063
• Log P: 0.120148666
• 摩尔折射率: 40.4275 cm^3
• 极化性: 15.479162 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

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - E925502

A useful starting material for labelled Clindamycin analyogues, such as Pirlimycin.

参考文献

• Birkenmeyer, R.D., et al.: J. Med. Chem., 27, 2, 216 (1984)