5-tert-butyl-2-methyl-1-[2-(methylsulfanyl)ethyl]-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 73719
• 分子式: C13H21NO2S
• 平均质量: 255.37634
• 单一同位素质量: 255.12929992
• SMILES: n1(c(cc(c1C)C(=O)O)C(C)(C)C)CCSC
• Canonical SMILES: CSCCn1c(C)c(cc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO2S/c1-9-10(12(15)16)8-11(13(2,3)4)14(9)6-7-17-5/h8H,6-7H2,1-5H3,(H,15,16)
• InChIKey: AUUYXQMZFYTWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-2-methyl-1-[2-(methylsulfanyl)ethyl]-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-tert-butyl-2-methyl-1-[2-(methylsulfanyl)ethyl]pyrrole-3-carboxylic acid
• 别名: 5-tert-Butyl-2-methyl-1-(2-methylthioethyl)pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD01567237
• PubChem SID: 162038638
• PubChem CID: 2735679

理论计算性质

• Acid pKa: 3.3888342
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2931293
• LogD (pH = 7.4): -0.0143341515
• Log P: 3.3913767
• 摩尔折射率: 73.7887 cm^3
• 极化性: 27.921606 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 207-210°C

安全信息

• 保存注意事项: Irritant