tert-butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 92534
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(CCN(c2ncc(cc2)C=O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: NETKWTAEPIGRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate
• 别名: tert-butyl 4-(5-formylpyrid-2-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate; 4-(5-Formylpyridin-2-yl)piperazine, N1-BOC protected 97%

登记号

• CAS号: 479226-10-3
• MDL号: MFCD08271923
• PubChem SID: 162079232
• PubChem CID: 18525767

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7695066
• LogD (pH = 7.4): 1.9155914
• Log P: 1.9178418
• 摩尔折射率: 80.9777 cm^3
• 极化性: 30.240467 Å^3
• 极化表面积: 62.74 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: 122-128°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon

产品相关信息

• 纯度: 97%