5-methyl-1,1-dioxo-2H-1λ6,2,6-thiadiazine-3-carboxylic acid

• ChemBase编号: 43387
• 分子式: C5H6N2O4S
• 平均质量: 190.17714
• 单一同位素质量: 190.00482768
• SMILES: S1(=O)(=O)NC(=CC(=N1)C)C(=O)O
• Canonical SMILES: CC1=NS(=O)(=O)NC(=C1)C(=O)O
• InChI: InChI=1S/C5H6N2O4S/c1-3-2-4(5(8)9)7-12(10,11)6-3/h2,7H,1H3,(H,8,9)
• InChIKey: IIOHXCGZBROKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid; 5-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid
• IUPAC传统名: 5-methyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid; 5-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid
• 别名: 5-Methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylic acid; 1,2-Dihydro-1,1-dioxo-5-methyl-1,2,6-thiadiazine-3-carboxylic acid; 5-Methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylic acid

登记号

• CAS号: 924869-06-7
• MDL号: MFCD08444016
• PubChem SID: 162048150
• PubChem CID: 18526109

理论计算性质

• Acid pKa: 3.1067722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7507923
• LogD (pH = 7.4): -4.8132763
• Log P: -1.3901749
• 摩尔折射率: 40.5596 cm^3
• 极化性: 15.7922 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 239 - 240 °C; 239-240°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%