methyl 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate

• ChemBase编号: 284655
• 分子式: C10H10BrNO3S
• 平均质量: 304.1603
• 单一同位素质量: 302.95647619
• SMILES: N1(c2c(C(=O)OC)ccs2)C(=O)C(CC1)Br
• Canonical SMILES: COC(=O)c1ccsc1N1CCC(C1=O)Br
• InChI: InChI=1S/C10H10BrNO3S/c1-15-10(14)6-3-5-16-9(6)12-4-2-7(11)8(12)13/h3,5,7H,2,4H2,1H3
• InChIKey: ZIWNELSOOBYSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
• 别名: methyl 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate

登记号

• MDL号: MFCD21602460
• PubChem SID: 180670186
• PubChem CID: 73994642

理论计算性质

• Acid pKa: 18.456017
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8481673
• LogD (pH = 7.4): 1.8481673
• Log P: 1.8481673
• 摩尔折射率: 62.7063 cm^3
• 极化性: 24.269495 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.666

产品相关信息

• 纯度: 95%