5-tert-butyl-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 73503
• 分子式: C14H23NO3S
• 平均质量: 285.40232
• 单一同位素质量: 285.1398646
• SMILES: n1(c(c(cc1C(C)(C)C)C(=O)O)C)CCSCCO
• Canonical SMILES: OCCSCCn1c(C)c(cc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18)
• InChIKey: RENKOCMQKBQFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-tert-butyl-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methylpyrrole-3-carboxylic acid
• 别名: 5-tert-Butyl-1-[2-(2-hydroxyethylthio)ethyl]-2-methylpyrrole-3-carboxylic acid

登记号

• MDL号: MFCD01567235
• PubChem SID: 162038422
• PubChem CID: 2735670

理论计算性质

• LogD (pH = 7.4): -0.9641216
• Log P: 2.4415894
• 摩尔折射率: 80.2842 cm^3
• 极化性: 30.398054 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3888342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34334192

分子性质

理化性质

• 熔点: 157-160°C

安全信息

• 保存注意事项: Irritant