diethyl [(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]phosphonate

• ChemBase编号: 74948
• 分子式: C13H16NO5P
• 平均质量: 297.243601
• 单一同位素质量: 297.07660925
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CN1C(=O)c2c(C1=O)cccc2)OCC
• InChI: InChI=1S/C13H16NO5P/c1-3-18-20(17,19-4-2)9-14-12(15)10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
• InChIKey: IUZMHUAHKBHJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]phosphonate
• IUPAC传统名: diethyl (1,3-dioxoisoindol-2-yl)methylphosphonate
• 别名: 邻苯二亚胺甲基膦酸二乙酯; (邻苯二酰亚胺甲基)磷酸二乙酯; N-[(Diethoxyphosphoryl)methyl]phthalimide; 2-[(Diethoxyphosphoryl)methyl]-1,3-dioxoisoindoline; Diethyl [(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]phosphonate 98+%; Diethyl (phthalimidomethyl)phosphonate; Phthalimidomethylphosphonic acid diethyl ester

登记号

• CAS号: 33512-26-4
• MDL号: MFCD00134313
• PubChem SID: 162039866; 24862629
• PubChem CID: 1924456

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.444983
• LogD (pH = 7.4): 1.444983
• Log P: 1.444983
• 摩尔折射率: 73.25 cm^3
• 极化性: 28.13269 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 60-64 °C(lit.); 60-64°C; 60-64°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• TSCA收录: 否
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C13H16NO5P

详细说明

Sigma Aldrich - 366226

Application
Wittig 羰基化试剂。4
Reacant for:
• Horner-Wadsworth-Emmons reactions1
• Preparation of macrocyclic phosphorous acid analogs as inhibitors of HCV-NS3 protease2
• Synthesis of dendrimer-based pH-responsive MRI contrast agent3
包装
25 g in poly bottle