tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate

• ChemBase编号: 54666
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N1CCN(c2c(C#N)cc(C=O)cc2)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1cc(C=O)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15-5-4-13(12-21)10-14(15)11-18/h4-5,10,12H,6-9H2,1-3H3
• InChIKey: HKLMFMWWXKLTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate
• 别名: tert-Butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate; tert-Butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3-cyanobenzaldehyde; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-formylbenzonitrile; 4-(2-Cyano-4-formylphenyl)piperazine, N1-BOC protected 95+%

登记号

• MDL号: MFCD18651777
• PubChem SID: 162059429
• PubChem CID: 53396406

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3971527
• LogD (pH = 7.4): 2.397153
• Log P: 2.397153
• 摩尔折射率: 88.5427 cm^3
• 极化性: 32.95934 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127 - 129 °C; 127-129°C

安全信息

• 保存注意事项: Harmful/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%