6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

• ChemBase编号: 24714
• 分子式: C5H5ClN2O4S
• 平均质量: 224.6222
• 单一同位素质量: 223.96585533
• SMILES: c1(S(=O)(=O)Cl)c(=O)[nH]c(=O)[nH]c1C
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Cl
• InChI: InChI=1S/C5H5ClN2O4S/c1-2-3(13(6,11)12)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
• InChIKey: XDXYTKIQVSJRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC传统名: 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-sulfonyl chloride
• 别名: 6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride; 2,4-Dioxo-6-methyl-1,2,3,4-tetrahydropyrimidine-5-sulphonyl chloride; 6-Methyluracil-5-sulphonyl chloride

登记号

• CAS号: 6461-30-9
• MDL号: MFCD00476725
• PubChem SID: 160988021
• PubChem CID: 240311

理论计算性质

• Acid pKa: 8.664257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65046835
• LogD (pH = 7.4): -0.6729178
• Log P: -0.65017426
• 摩尔折射率: 45.9691 cm^3
• 极化性: 17.837511 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Store under Argon; IRRITANT
• TSCA收录: false