1-(2-hydroxyethyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 256763
• 分子式: C7H10N2O4
• 平均质量: 186.1653
• 单一同位素质量: 186.06405681
• SMILES: N1=C(C(=O)O)CCC(=O)N1CCO
• Canonical SMILES: OCCN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C7H10N2O4/c10-4-3-9-6(11)2-1-5(8-9)7(12)13/h10H,1-4H2,(H,12,13)
• InChIKey: PLKGUAYIPRNQCL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09050274
• PubChem SID: 164312673
• PubChem CID: 15877719

理论计算性质

• Acid pKa: 2.9680102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.420773
• LogD (pH = 7.4): -4.4073997
• Log P: -0.9291314
• 摩尔折射率: 42.3513 cm^3
• 极化性: 16.186424 Å^3
• 极化表面积: 90.2 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

• 疏水性(logP): -0.878

产品相关信息

• 纯度: 95%