ethyl 2-(dimethoxyphosphoryl)acetate

• ChemBase编号: 74974
• 分子式: C6H13O5P
• 平均质量: 196.138181
• 单一同位素质量: 196.05006015
• SMILES: P(=O)(OC)(OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CP(=O)(OC)OC
• InChI: InChI=1S/C6H13O5P/c1-4-11-6(7)5-12(8,9-2)10-3/h4-5H2,1-3H3
• InChIKey: HUNISAHOCCASGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(dimethoxyphosphoryl)acetate
• IUPAC传统名: ethyl 2-(dimethoxyphosphoryl)acetate
• 别名: 乙氧基羰基甲基膦酸二甲酯; 二甲基膦酰基乙酸乙酯; 乙基膦酰基乙酸二甲酯; Ethyl (dimethoxyphosphoryl)acetate; Ethyl (dimethylphosphono)acetate; Dimethyl [(ethoxycarbonyl)methyl]phosphonate 98%; Ethoxycarbonylmethylphosphonic acid dimethylester; Phosphonoacetic acid P,P-dimethyl ethylester; Ethyl dimethylphosphonoacetate; Ethyl 2-(dimethoxyphosphoryl)acetate

登记号

• CAS号: 311-46-6
• EC号: 206-222-6
• MDL号: MFCD00015677
• Beilstein号: 1777603
• PubChem SID: 24845338; 162039892
• PubChem CID: 67555

理论计算性质

• Acid pKa: 18.266905
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.07297536
• LogD (pH = 7.4): -0.07297536
• Log P: -0.07297536
• 摩尔折射率: 42.1163 cm^3
• 极化性: 17.420135 Å^3
• 极化表面积: 61.83 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

• 沸点: 134 °C/10 mmHg(lit.)
• 闪点: 210.2 °F; 99 °C
• 密度: 1.188 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.435; n20/D 1.435(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥90% (GC); 95+%; 98%
• 级别: technical
• 线性分子式: (CH3O)2P(O)CH2COOC2H5

详细说明

Sigma Aldrich - 365262

Application
Reactant for synthesis of:
• Non-nucleoside inhibitors of HCV polymerase NS5B1
• Neuropeptide Y1 receptor antagonists2
• Alkenylcarboxylates from Horner-Wadsworth-Emmons reactions3Reactant for:
• Enantioselective transfer hydrogenation for preparation of the C7-C14 fragment of ulapualide A4
• Intramolecular Michael reactions5
• Olefination of peptidyl aldehydes with stabilized ylides6

Sigma Aldrich - 02610

Other Notes
Horner-Wittig 试剂7
Application
Reactant for synthesis of:
• Non-nucleoside inhibitors of HCV polymerase NS5B1
• Neuropeptide Y1 receptor antagonists2
• Alkenylcarboxylates from Horner-Wadsworth-Emmons reactions3Reactant for:
• Enantioselective transfer hydrogenation for preparation of the C7-C14 fragment of ulapualide A4
• Intramolecular Michael reactions5
• Olefination of peptidyl aldehydes with stabilized ylides6