2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetic acid

• ChemBase编号: 250473
• 分子式: C7H9N3O4S
• 平均质量: 231.22906
• 单一同位素质量: 231.03137678
• SMILES: n1(c(=O)n(nc(c1=O)SCC(=O)O)C)C
• Canonical SMILES: OC(=O)CSc1nn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H9N3O4S/c1-9-6(13)5(15-3-4(11)12)8-10(2)7(9)14/h3H2,1-2H3,(H,11,12)
• InChIKey: PEQFARLCQPNYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetic acid
• IUPAC传统名: [(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetic acid
• 别名: [(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]acetic acid

登记号

• MDL号: MFCD07346357
• PubChem SID: 164306383
• PubChem CID: 7131135

理论计算性质

• Acid pKa: 3.6303346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3136919
• LogD (pH = 7.4): -3.7798176
• Log P: -0.44760582
• 摩尔折射率: 52.0509 cm^3
• 极化性: 19.916702 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185 - 187°C
• 疏水性(logP): -1.12

产品相关信息

• 纯度: 95%