4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 254434
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: c1(c2sc(c(n2)C)C(=O)O)c(=O)n(nc(c1C)C)C
• Canonical SMILES: OC(=O)c1sc(nc1C)c1c(C)c(C)nn(c1=O)C
• InChI: InChI=1S/C12H13N3O3S/c1-5-6(2)14-15(4)11(16)8(5)10-13-7(3)9(19-10)12(17)18/h1-4H3,(H,17,18)
• InChIKey: IABJIKOAFMMHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD09863274
• PubChem SID: 164310344
• PubChem CID: 28818803

理论计算性质

• Acid pKa: 3.046835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4715693
• LogD (pH = 7.4): -2.5206158
• Log P: 0.9481469
• 摩尔折射率: 70.4607 cm^3
• 极化性: 26.274311 Å^3
• 极化表面积: 82.86 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

• 熔点: 239 - 241°C
• 疏水性(logP): 0.88

产品相关信息

• 纯度: 95%