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

• ChemBase编号: 279916
• 分子式: C11H9BrN2O3
• 平均质量: 297.10476
• 单一同位素质量: 295.97965416
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C11H9BrN2O3/c12-7-2-1-3-8(6-7)14-10(15)5-4-9(13-14)11(16)17/h1-3,6H,4-5H2,(H,16,17)
• InChIKey: QOYPWLUYLQGDNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08445066
• PubChem SID: 164335826
• PubChem CID: 16228488

理论计算性质

• Acid pKa: 2.008416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0215412
• LogD (pH = 7.4): -1.3358625
• Log P: 2.1876817
• 摩尔折射率: 63.4594 cm^3
• 极化性: 24.243814 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): 2.457

产品相关信息

• 纯度: 95%