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

• ChemBase编号: 143900
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(s1)C=O
• Canonical SMILES: O=Cc1ccc(s1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)16-8-6-15(7-9-16)12-5-4-11(10-17)20-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: OHGKLOGHIWWLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate
• 别名: tert-Butyl 4-(5-formyl-2-thienyl)piperazine-1-carboxylate; tert-butyl 4-(5-formyl-2-thienyl)piperazine-1-carboxylate

登记号

• CAS号: 623588-30-7
• MDL号: MFCD09055398
• PubChem SID: 162238117
• PubChem CID: 28065298

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.619934
• LogD (pH = 7.4): 2.619934
• Log P: 2.619934
• 摩尔折射率: 78.8709 cm^3
• 极化性: 29.829597 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H20N2O3S

详细说明

Sigma Aldrich - CBR00547

Other Notes
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