tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase编号: 65338
• 分子式: C10H18N2O2
• 平均质量: 198.26212
• 单一同位素质量: 198.13682783
• SMILES: C1C2N(CC(N1)C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2CC1CN2)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
• InChIKey: UXAWXZDXVOYLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC传统名: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• 别名: (1S,4S)-2-Boc-2,5-二氮双环[2.2.1]庚烷; 2,5-Diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester; N-(tert-Butoxycarbonyl)-2,5-diazabicyclo[2.2.1]heptane; tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate; (1S,4S)-(-)-2-Boc-2,5-diazabicyclo[2.2.1]heptane; N-BOC-2,5-DIAZA-BICYCLO[2.2.1]HEPTANE

登记号

• CAS号: 198989-07-0; 113451-59-5
• MDL号: MFCD01569250; MFCD06411671
• Beilstein号: 6460311
• PubChem SID: 162031077
• PubChem CID: 2760898

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6297731
• LogD (pH = 7.4): -1.6536345
• Log P: 0.56235516
• 摩尔折射率: 52.6807 cm^3
• 极化性: 21.132917 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 74-76°C
• 比旋光度: -44 (c=1 in chloroform)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false; 否

产品相关信息

• 纯度: 97%; 98%