2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase编号: 17088
• 分子式: C7H8N2O3
• 平均质量: 168.15002
• 单一同位素质量: 168.05349213
• SMILES: n1(c(=O)ccc(n1)C)CC(=O)O
• Canonical SMILES: Cc1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-5-2-3-6(10)9(8-5)4-7(11)12/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: COOXMAGVIUSQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC传统名: (3-methyl-6-oxopyridazin-1-yl)acetic acid
• 别名: (3-methyl-6-oxo-1(6H)-pyridazinyl)acetic acid; (3-methyl-6-oxopyridazin-1(6H)-yl)acetic acid; (3-Methyl-6-oxo-6H-pyridazin-1-yl)-acetic acid; 2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

登记号

• CAS号: 412018-60-1
• MDL号: MFCD07186386
• PubChem SID: 160980395
• PubChem CID: 3159587

理论计算性质

• Acid pKa: 3.6469555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.445279
• LogD (pH = 7.4): -3.92131
• Log P: -0.59523827
• 摩尔折射率: 41.4187 cm^3
• 极化性: 15.228928 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 249 - 251°C
• 分配系数: -0.083
• 疏水性(logP): -1.691

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%