6-oxo-1-(prop-2-yn-1-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 279704
• 分子式: C8H8N2O3
• 平均质量: 180.16072
• 单一同位素质量: 180.05349213
• SMILES: N1=C(C(=O)O)CCC(=O)N1CC#C
• Canonical SMILES: C#CCN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-2-5-10-7(11)4-3-6(9-10)8(12)13/h1H,3-5H2,(H,12,13)
• InChIKey: JFIWGWZCBZGMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(prop-2-yn-1-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-(prop-2-yn-1-yl)-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 6-oxo-1-prop-2-ynyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD08444795
• PubChem SID: 164335614
• PubChem CID: 16228232

理论计算性质

• Acid pKa: 2.8952074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5680103
• LogD (pH = 7.4): -3.496733
• Log P: -0.010946329
• 摩尔折射率: 43.6392 cm^3
• 极化性: 16.227352 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

• 疏水性(logP): -0.205

产品相关信息

• 纯度: 95%