ethyl 3-cyano-2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)propanoate

• ChemBase编号: 253429
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: C(c1n(ccn1)C)(C(=O)OCC)(CC#N)O
• Canonical SMILES: CCOC(=O)C(c1nccn1C)(CC#N)O
• InChI: InChI=1S/C10H13N3O3/c1-3-16-9(14)10(15,4-5-11)8-12-6-7-13(8)2/h6-7,15H,3-4H2,1-2H3
• InChIKey: OZYCGJKFZMDCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-cyano-2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)propanoate
• IUPAC传统名: ethyl 3-cyano-2-hydroxy-2-(1-methylimidazol-2-yl)propanoate
• 别名: ethyl 3-cyano-2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)propanoate

登记号

• MDL号: MFCD09040500
• PubChem SID: 164309339
• PubChem CID: 16227813

理论计算性质

• Acid pKa: 10.287374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.488149
• LogD (pH = 7.4): -0.2742038
• Log P: -0.26980856
• 摩尔折射率: 55.2782 cm^3
• 极化性: 21.278303 Å^3
• 极化表面积: 88.14 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

• 熔点: 117 - 119°C
• 疏水性(logP): -1.195

产品相关信息

• 纯度: 95%