tert-butyl 3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate

• ChemBase编号: 77595
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: N1(CCC(=O)/C(=C\N(C)C)/C1)C(=O)OC(C)(C)C
• Canonical SMILES: CN(/C=C\1/CN(CCC1=O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3
• InChIKey: YUSMZDVTEOAHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate; tert-butyl (3Z)-3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate; tert-butyl (3Z)-3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate
• 别名: tert-Butyl 3-[(dimethylamino)methylene]-4-oxopiperidine-1-carboxylate; 3-[(Dimethylamino)methylene]piperidin-4-one, N1-BOC protected; 1-Boc-3-((Dimethylamino)methylene)-4-oxopiperidine

登记号

• CAS号: 157327-41-8
• MDL号: MFCD08443986
• PubChem SID: 162042467
• PubChem CID: 22088592

理论计算性质

• Acid pKa: 18.889013
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1126201
• LogD (pH = 7.4): 1.1126205
• Log P: 1.1126205
• 摩尔折射率: 70.2463 cm^3
• 极化性: 26.836615 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 85-87°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%