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

• ChemBase编号: 34285
• 分子式: C12H10N2O5
• 平均质量: 262.2182
• 单一同位素质量: 262.05897143
• SMILES: C1(=NN(C(=O)CC1)c1ccc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c15-10-6-5-9(12(18)19)13-14(10)8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,16,17)(H,18,19)
• InChIKey: INNQQCCOUAHVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carboxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-(4-carboxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 1-(4-Carboxyphenyl)-6-oxo-1,4,5,6-tetra-hydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD08457311
• PubChem SID: 160997592
• PubChem CID: 25219455

理论计算性质

• Acid pKa: 2.2642646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4889545
• LogD (pH = 7.4): -5.603556
• Log P: 1.076512
• 摩尔折射率: 63.0928 cm^3
• 极化性: 23.737514 Å^3
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false