1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

• ChemBase编号: 50920
• 分子式: C6H7ClN2O4S
• 平均质量: 238.64878
• 单一同位素质量: 237.98150539
• SMILES: c1(c(=O)n(c(=O)n(c1)C)C)S(=O)(=O)Cl
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c1-8-3-4(14(7,12)13)5(10)9(2)6(8)11/h3H,1-2H3
• InChIKey: SBIHCODLIXCTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC传统名: 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl chloride
• 别名: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride; 1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-sulfonyl chloride; 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonyl chloride

登记号

• CAS号: 124788-36-9
• MDL号: MFCD07366322
• PubChem SID: 162055683
• PubChem CID: 4962717

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40489486
• LogD (pH = 7.4): -0.40489486
• Log P: -0.40489486
• 摩尔折射率: 49.9434 cm^3
• 极化性: 19.630579 Å^3
• 极化表面积: 74.76 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: 207 - 209°C
• 分配系数: -0.835
• 疏水性(logP): -2.516

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%