methyl 2-(4-hydroxy-1,2-oxazolidin-2-yl)-5-nitrobenzoate

• ChemBase编号: 51768
• 分子式: C11H12N2O6
• 平均质量: 268.22278
• 单一同位素质量: 268.06953611
• SMILES: c1(c(N2OCC(C2)O)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1OCC(C1)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O6/c1-18-11(15)9-4-7(13(16)17)2-3-10(9)12-5-8(14)6-19-12/h2-4,8,14H,5-6H2,1H3
• InChIKey: LUNZNFOGWZKSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-hydroxy-1,2-oxazolidin-2-yl)-5-nitrobenzoate
• IUPAC传统名: methyl 2-(4-hydroxy-1,2-oxazolidin-2-yl)-5-nitrobenzoate
• 别名: Methyl 2-[4-hydroxydihydro-2(3H)-isoxazolyl]-5-nitrobenzenecarboxylate; 4-Hydroxy-2-[2-(methoxycarbonyl)-4-nitrophenyl]isoxazolidine; Methyl 2-(4-hydroxyisoxazolidin-2-yl)-5-nitrobenzoate 95+%

登记号

• MDL号: MFCD16622810
• PubChem SID: 162056531
• PubChem CID: 49757456

理论计算性质

• Acid pKa: 13.932335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2246605
• LogD (pH = 7.4): 1.2246604
• Log P: 1.2246605
• 摩尔折射率: 74.6763 cm^3
• 极化性: 24.063677 Å^3
• 极化表面积: 104.82 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: 127 - 129 °C; 127-129°C

安全信息

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

产品相关信息

• 纯度: >95%