ethyl 2-hydroxy-5-nitropyridine-3-carboxylate

• ChemBase编号: 54645
• 分子式: C8H8N2O5
• 平均质量: 212.15952
• 单一同位素质量: 212.04332137
• SMILES: [N+](=O)(c1cc(c(nc1)O)C(=O)OCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(nc1)O
• InChI: InChI=1S/C8H8N2O5/c1-2-15-8(12)6-3-5(10(13)14)4-9-7(6)11/h3-4H,2H2,1H3,(H,9,11)
• InChIKey: FRPVIVOIVRFMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxy-5-nitropyridine-3-carboxylate
• IUPAC传统名: ethyl 2-hydroxy-5-nitropyridine-3-carboxylate
• 别名: Ethyl 2-hydroxy-5-nitropyridine-3-carboxylate; Ethyl 2-hydroxy-5-nitropyridine-3-carboxylate; 3-(Ethoxycarbonyl)-2-hydroxy-5-nitropyridine; Ethyl 1,2-dihydro-5-nitro-2-oxopyridine-3-carboxylate; Ethyl 2-hydroxy-5-nitronicotinate 95+%

登记号

• CAS号: 156896-54-7
• MDL号: MFCD10699720
• PubChem SID: 162059408
• PubChem CID: 14964923

理论计算性质

• Acid pKa: 9.317575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9966698
• LogD (pH = 7.4): 1.9916117
• Log P: 1.9967347
• 摩尔折射率: 50.2941 cm^3
• 极化性: 18.39027 Å^3
• 极化表面积: 105.24 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: 165 - 167 °C; 165-167°C

安全信息

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

产品相关信息

• 纯度: >95%