ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate

• ChemBase编号: 245214
• 分子式: C9H14N2O2
• 平均质量: 182.21966
• 单一同位素质量: 182.1055277
• SMILES: C1(=C(NN=C(C1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NN=C(C1)C
• InChI: InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-6(2)10-11-7(8)3/h11H,4-5H2,1-3H3
• InChIKey: IVTMKVBFRFCLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate
• IUPAC传统名: ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate
• 别名: ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate

登记号

• MDL号: MFCD03452409
• PubChem SID: 164301124
• PubChem CID: 3502012

理论计算性质

• Acid pKa: 16.217564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5264662
• LogD (pH = 7.4): 0.52852595
• Log P: 0.5285523
• 摩尔折射率: 61.3879 cm^3
• 极化性: 18.983362 Å^3
• 极化表面积: 50.69 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: 99 - 101°C
• 疏水性(logP): 2.267

产品相关信息

• 纯度: 95%