tert-butyl 2-[(diphenylmethylidene)amino]acetate

• ChemBase编号: 69352
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C(=O)(C/N=C(\c1ccccc1)/c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)C/N=C(\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
• InChIKey: YSHDPXQDVKNPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(diphenylmethylidene)amino]acetate
• IUPAC传统名: tert-butyl 2-[(diphenylmethylidene)amino]acetate
• 别名: tert-Butyl 2-((diphenylmethylene)amino)acetate; tert-butyl 2-(diphenylMethyleneaMino)acetate; Diphenylmethylene-glycine t-butyl ester; tert-Butyl [(diphenylmethylidene)amino]acetate; N-(Diphenylmethylene)glycine tert-butyl ester; tert-Butyl [(diphenylmethylene)amino]acetate; tert-Butyl(diphenylmethyleneamino)acetate; N-(Diphenylmethylene)glycine tert-butyl ester

登记号

• CAS号: 81477-94-3
• MDL号: MFCD00134280
• PubChem SID: 24862434; 162035078
• PubChem CID: 688171

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3393908
• LogD (pH = 7.4): 4.3466797
• Log P: 4.3467736
• 摩尔折射率: 88.2466 cm^3
• 极化性: 34.299797 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: 114-115 °C(lit.); 114-115°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%
• 线性分子式: (C6H5)2C=NCH2CO2C(CH3)3

详细说明

Sigma Aldrich - 364487

包装
1 g in glass bottle
250 mg in glass bottle