3-(3,5-dimethyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazin-4-yl)propanoic acid

• ChemBase编号: 19355
• 分子式: C8H12N2O4S
• 平均质量: 232.25688
• 单一同位素质量: 232.05177787
• SMILES: S1(=O)(=O)N=C(C(=C(N1)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1=C(C)NS(=O)(=O)N=C1C
• InChI: InChI=1S/C8H12N2O4S/c1-5-7(3-4-8(11)12)6(2)10-15(13,14)9-5/h9H,3-4H2,1-2H3,(H,11,12)
• InChIKey: HPWIJDMLPLRDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazin-4-yl)propanoic acid; 3-(3,5-dimethyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazin-4-yl)propanoic acid
• IUPAC传统名: 3-(3,5-dimethyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazin-4-yl)propanoic acid; 3-(3,5-dimethyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazin-4-yl)propanoic acid
• 别名: 3-(3,5-Dimethyl-1,1-dioxo-1,2-dihydro-1lambda*6*-[1,2,6]thiadiazin-4-yl)-propionic acid; 3-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)propanoic acid

登记号

• MDL号: MFCD07352250
• PubChem SID: 160982662
• PubChem CID: 7131243

理论计算性质

• Acid pKa: 3.804494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5491405
• LogD (pH = 7.4): -4.111642
• Log P: -0.85128266
• 摩尔折射率: 54.2979 cm^3
• 极化性: 21.21279 Å^3
• 极化表面积: 95.83 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: 162 - 164°C
• 疏水性(logP): 0.93

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%