ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate

• ChemBase编号: 54632
• 分子式: C7H10N2O3
• 平均质量: 170.1659
• 单一同位素质量: 170.06914219
• SMILES: c1(c(nc(o1)N)C)C(=O)OCC
• Canonical SMILES: Cc1nc(oc1C(=O)OCC)N
• InChI: InChI=1S/C7H10N2O3/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3,(H2,8,9)
• InChIKey: LACXTUNIUGNJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate
• IUPAC传统名: ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate
• 别名: Ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate; 2-Amino-5-(ethoxycarbonyl)-4-methyl-1,3-oxazole; Ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate 95+%; Ethyl 2-amino-4-methyloxazole-5-carboxylate

登记号

• CAS号: 79221-15-1
• MDL号: MFCD09028430
• PubChem SID: 162059395
• PubChem CID: 12753431

理论计算性质

• Acid pKa: 13.320683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18210897
• LogD (pH = 7.4): 0.18211687
• Log P: 0.18211746
• 摩尔折射率: 42.184 cm^3
• 极化性: 15.611517 Å^3
• 极化表面积: 78.35 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

• 熔点: 215 - 217 °C; 215-217°C; 219 - 221°C
• 疏水性(logP): 0.485

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 98%