3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride

• ChemBase编号: 308947
• 分子式: C9H7ClN2O4S
• 平均质量: 274.68088
• 单一同位素质量: 273.98150539
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(S(=O)(=O)Cl)c2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O4S/c1-12-8(13)6-4-5(17(10,15)16)2-3-7(6)11-9(12)14/h2-4H,1H3,(H,11,14)
• InChIKey: BQTOFEYWJPJCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride
• IUPAC传统名: 3-methyl-2,4-dioxo-1H-quinazoline-6-sulfonyl chloride
• 别名: 3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonyl chloride

登记号

• CAS号: 1206117-96-5
• MDL号: MFCD13704756

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5669254
• LogD (pH = 7.4): 1.5668288
• Log P: 1.5669267
• 摩尔折射率: 62.867 cm^3
• 极化性: 23.589165 Å^3
• 极化表面积: 83.55 Å^2