6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase编号: 64348
• 分子式: C6H6N2O3
• 平均质量: 154.12344
• 单一同位素质量: 154.03784206
• SMILES: c1(c(=O)[nH]nc(c1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-2-4(6(10)11)5(9)8-7-3/h2H,1H3,(H,8,9)(H,10,11)
• InChIKey: MHYFUPKDKSSFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC传统名: 6-methyl-3-oxo-2H-pyridazine-4-carboxylic acid
• 别名: 4-Carboxy-2,3-dihydro-6-methyl-3-oxopyridazine; 2,3-Dihydro-6-methyl-3-oxopyridazine-4-carboxylic acid 97%; 6-Methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

登记号

• CAS号: 74557-73-6
• MDL号: MFCD08235213
• PubChem SID: 162030087
• PubChem CID: 24277240

理论计算性质

• Acid pKa: 3.7009835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5075135
• LogD (pH = 7.4): -4.0149345
• Log P: -0.7096545
• 摩尔折射率: 36.5117 cm^3
• 极化性: 13.418496 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 96%; 97%