ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate

• ChemBase编号: 256350
• 分子式: C12H12N4O5
• 平均质量: 292.24748
• 单一同位素质量: 292.0807695
• SMILES: N1=C(NCC(=O)N1c1cc([N+](=O)[O-])ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(=O)CN1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O5/c1-2-21-12(18)11-13-7-10(17)15(14-11)8-4-3-5-9(6-8)16(19)20/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: FPZSNWXAINCYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-nitrophenyl)-6-oxo-4,5-dihydro-1,2,4-triazine-3-carboxylate
• 别名: ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate

登记号

• MDL号: MFCD10686863
• PubChem SID: 164312260
• PubChem CID: 28819555

理论计算性质

• Acid pKa: 18.991917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9462771
• LogD (pH = 7.4): 0.9462771
• Log P: 0.9462771
• 摩尔折射率: 71.0381 cm^3
• 极化性: 26.524256 Å^3
• 极化表面积: 116.82 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

• 疏水性(logP): 1.999

产品相关信息

• 纯度: 95%