ethyl 4-cyano-5-[(E)-[(dimethylamino)methylidene]amino]-3-methylthiophene-2-carboxylate

• ChemBase编号: 257342
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(c(sc(c1C)C(=O)OCC)/N=C/N(C)C)C#N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C#N)/N=C/N(C)C
• InChI: InChI=1S/C12H15N3O2S/c1-5-17-12(16)10-8(2)9(6-13)11(18-10)14-7-15(3)4/h7H,5H2,1-4H3/b14-7+
• InChIKey: OURFEXLLNDJOHA-VGOFMYFVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-cyano-5-[(E)-[(dimethylamino)methylidene]amino]-3-methylthiophene-2-carboxylate
• IUPAC传统名: ethyl 4-cyano-5-[(E)-[(dimethylamino)methylidene]amino]-3-methylthiophene-2-carboxylate
• 别名: ethyl 4-cyano-5-{[(1E)-(dimethylamino)methylene]amino}-3-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD11099661
• PubChem SID: 164313252
• PubChem CID: 42917013

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5355806
• LogD (pH = 7.4): 2.3524673
• Log P: 2.3882036
• 摩尔折射率: 72.4989 cm^3
• 极化性: 26.302513 Å^3
• 极化表面积: 65.69 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: 151 - 153°C
• 疏水性(logP): 2.293

产品相关信息

• 纯度: 95%