1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 18621
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: N1=C(C(=O)O)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-8-5(9)3-2-4(7-8)6(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: QAMPBVPSOZEYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1-Methyl-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid

登记号

• CAS号: 33548-32-2
• MDL号: MFCD06496437
• PubChem SID: 160981928
• PubChem CID: 4736916

理论计算性质

• Acid pKa: 3.001443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7002907
• LogD (pH = 7.4): -3.71345
• Log P: -0.23902938
• 摩尔折射率: 36.059 cm^3
• 极化性: 13.672906 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156 - 158°C
• 疏水性(logP): -0.305

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%