ethyl 2-[(hydrazinecarbonyl)formamido]-4,5-dimethylthiophene-3-carboxylate

• ChemBase编号: 243582
• 分子式: C11H15N3O4S
• 平均质量: 285.3195
• 单一同位素质量: 285.07832698
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)C(=O)NN
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN)sc(c1C)C
• InChI: InChI=1S/C11H15N3O4S/c1-4-18-11(17)7-5(2)6(3)19-10(7)13-8(15)9(16)14-12/h4,12H2,1-3H3,(H,13,15)(H,14,16)
• InChIKey: YHKWIAWYZPCADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(hydrazinecarbonyl)formamido]-4,5-dimethylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-[(hydrazinecarbonyl)formamido]-4,5-dimethylthiophene-3-carboxylate
• 别名: ethyl 2-{[hydrazino(oxo)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate

登记号

• MDL号: MFCD06378268
• PubChem SID: 164299492
• PubChem CID: 2526133

理论计算性质

• Acid pKa: 8.896307
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.182734
• LogD (pH = 7.4): 2.170439
• Log P: 2.1831372
• 摩尔折射率: 72.1593 cm^3
• 极化性: 26.476774 Å^3
• 极化表面积: 110.52 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

• 疏水性(logP): -0.289

产品相关信息

• 纯度: 95%