2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 306656
• 分子式: C9H12N2O2S
• 平均质量: 212.26878
• 单一同位素质量: 212.06194863
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-9(13)7-5-10-8(14-7)6-11-3-1-2-4-11/h5H,1-4,6H2,(H,12,13)
• InChIKey: FZFGNEIOUNIPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
• 别名: 2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD09864233

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8788917
• LogD (pH = 7.4): -2.1166265
• Log P: -1.8762716
• 摩尔折射率: 53.7174 cm^3
• 极化性: 20.532833 Å^3
• 极化表面积: 53.43 Å^2