ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

• ChemBase编号: 26334
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12)
• InChIKey: KZNNKLUXBNFFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• 别名: ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate; Ethyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate; 2-Amino-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

登记号

• CAS号: 43028-63-3
• MDL号: MFCD00458467
• PubChem SID: 160989641
• PubChem CID: 602880

理论计算性质

• Acid pKa: 14.367033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5975437
• LogD (pH = 7.4): 1.5975438
• Log P: 1.5975438
• 摩尔折射率: 57.7017 cm^3
• 极化性: 21.141699 Å^3
• 极化表面积: 95.41 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

• 疏水性(logP): 1.253

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%