{[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]formamido}phosphonoyl dichloride

• ChemBase编号: 228919
• 分子式: C13H12Cl2IN2O2P
• 平均质量: 457.030811
• 单一同位素质量: 455.90581762
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)I)C)C(=O)NP(=O)(Cl)Cl
• Canonical SMILES: Ic1ccc(cc1)n1c(C)cc(c1C)C(=O)NP(=O)(Cl)Cl
• InChI: InChI=1S/C13H12Cl2IN2O2P/c1-8-7-12(13(19)17-21(14,15)20)9(2)18(8)11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,17,19,20)
• InChIKey: VIGKHOGMWILRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]formamido}phosphonoyl dichloride
• IUPAC传统名: [1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]formamidophosphonoyl dichloride
• 别名: [1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonylphosphoramidic dichloride

登记号

• MDL号: MFCD06660568
• PubChem SID: 164284829
• PubChem CID: 5101514

理论计算性质

• Acid pKa: 9.256855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8068295
• LogD (pH = 7.4): 3.8013382
• Log P: 3.8069
• 摩尔折射率: 106.9814 cm^3
• 极化性: 37.034443 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%