ethyl 2-[(diphenylmethylidene)amino]acetate

• ChemBase编号: 90341
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: N(=C(\c1ccccc1)/c1ccccc1)/CC(=O)OCC
• Canonical SMILES: CCOC(=O)C/N=C(/c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C17H17NO2/c1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
• InChIKey: QUGJYNGNUBHTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(diphenylmethylidene)amino]acetate
• IUPAC传统名: ethyl 2-[(diphenylmethylidene)amino]acetate
• 别名: N-(二苯烯基)甘氨酸乙酯; Ethyl N-(diphenylmethylene)glycinate; Ethyl 2-((diphenylmethylene)amino)acetate; Ethyl (diphenylmethylenamino)acetate; N-(Diphenylmethylene)glycine ethyl ester; N-(Diphenylmethylene)glycine ethyl ester, [(Benzhydrylidene)amino]acetic acid ethyl ester; Ethyl [(diphenylmethylene)amino]acetate; ETHYL N-(DIPHENYLMETHYLENE)GLYCINATE; ethyl 2-[(diphenylmethylidene)amino]acetate

登记号

• CAS号: 69555-14-2
• MDL号: MFCD00010590
• Beilstein号: 1979922
• PubChem SID: 24853341; 24866994; 162077158
• PubChem CID: 319508

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.643796
• LogD (pH = 7.4): 3.6495478
• Log P: 3.6496217
• 摩尔折射率: 79.1896 cm^3
• 极化性: 30.609495 Å^3
• 极化表面积: 38.66 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: 51-53 °C; 51-53 °C(lit.); 51-53°C; 51-55°C; 52 - 54°C
• 闪点: >110°C; >110°C(230°F); 110 °C; 230 °F
• 疏水性(logP): 3.296

安全信息

• 保存注意事项: Irritant/Keep Cold; Moisture Sensitive
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0% (GC); 95%; 98%
• 级别: purum
• 杂质: <2% benzophenone
• 线性分子式: (C6H5)2C=NCH2CO2C2H5

详细说明

Sigma Aldrich - 43121

Other Notes
Building block for the synthesis of amino acids by selective monoalkylation [pKa (DMSO) 18.7] 1,2; Pd-catalyzed alkylation3

Sigma Aldrich - 222542

包装
5, 25 g in glass bottle
Application
Schiff base which can be converted to amino alcohols1,2 and amino esters.3,4