2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 231360
• 分子式: C13H14ClNOS
• 平均质量: 267.77436
• 单一同位素质量: 267.04846275
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)Cc1sccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)Cc1cccs1)C
• InChI: InChI=1S/C13H14ClNOS/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3
• InChIKey: CPDDUFJLWYZATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
• 别名: 2-Chloro-1-(2,5-dimethyl-1-thiophen-2-ylmethyl-1H-pyrrol-3-yl)-ethanone

登记号

• MDL号: MFCD03968062
• PubChem SID: 164287270
• PubChem CID: 3799795

理论计算性质

• Acid pKa: 15.354615
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4082744
• LogD (pH = 7.4): 3.4082744
• Log P: 3.4082744
• 摩尔折射率: 72.6714 cm^3
• 极化性: 27.148825 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 83 - 85°C
• 疏水性(logP): 3.361

产品相关信息

• 纯度: 95%