3-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 282744
• 分子式: C12H15N3O4S
• 平均质量: 297.3302
• 单一同位素质量: 297.07832698
• SMILES: c1(C(=O)N2C(C(=O)O)CSC2)c(=O)n(nc(c1C)C)C
• Canonical SMILES: OC(=O)C1CSCN1C(=O)c1c(C)c(C)nn(c1=O)C
• InChI: InChI=1S/C12H15N3O4S/c1-6-7(2)13-14(3)10(16)9(6)11(17)15-5-20-4-8(15)12(18)19/h8H,4-5H2,1-3H3,(H,18,19)
• InChIKey: FVHAALDTGXCVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: 3-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• 别名: 3-[(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)carbonyl]-1,3-thiazolidine-4-carboxylic acid

登记号

• MDL号: MFCD13555542
• PubChem SID: 180668275
• PubChem CID: 43172196

理论计算性质

• Acid pKa: 3.6510642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3399687
• LogD (pH = 7.4): -3.8184154
• Log P: -0.49387756
• 摩尔折射率: 73.5118 cm^3
• 极化性: 28.003225 Å^3
• 极化表面积: 90.28 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: 209 - 211°C
• 疏水性(logP): -0.302

产品相关信息

• 纯度: 95%