2-[3-(4-bromophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase编号: 124529
• 分子式: C12H9BrN2O3
• 平均质量: 309.11546
• 单一同位素质量: 307.97965416
• SMILES: n1(nc(ccc1=O)c1ccc(cc1)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H9BrN2O3/c13-9-3-1-8(2-4-9)10-5-6-11(16)15(14-10)7-12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: NMSSCFWIRVIXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-bromophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC传统名: [3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetic acid
• 别名: 2-(3-(4-bromophenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• PubChem SID: 162218882
• PubChem CID: 24252573

理论计算性质

• Acid pKa: 2.8488398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76785743
• LogD (pH = 7.4): -1.6597204
• Log P: 1.8302946
• 摩尔折射率: 69.3075 cm^3
• 极化性: 25.799372 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true