tert-butyl (2S)-2-methylpiperazine-1-carboxylate

• ChemBase编号: 64681
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: C(=O)(N1[C@H](CNCC1)C)OC(C)(C)C
• Canonical SMILES: C[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: DATRVIMZZZVHMP-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-methylpiperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-methylpiperazine-1-carboxylate
• 别名: (2S)-2-Methyl-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; (S)-2-Methylpiperazine-1-carboxylic Acid tert-Butyl Ester; tert-Butyl (2S)-2-Methylpiperazine-1-carboxylate; (S)-1-Boc-2-Methylpiperazine; tert-Butyl (2S)-2-methylpiperazine-1-carboxylate (2S)-1-(tert-Butoxycarbonyl)-2-methylpiperazine; (2S)-2-Methylpiperazine, N1-BOC protected 98%

登记号

• CAS号: 169447-70-5
• MDL号: MFCD01862121
• PubChem SID: 162030420
• PubChem CID: 10081508

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.407174
• LogD (pH = 7.4): 0.32161155
• Log P: 0.9709613
• 摩尔折射率: 54.8627 cm^3
• 极化性: 21.854008 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

安全信息

• 保存注意事项: Corrosive/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B656975

Used in the preparation of pyrazolo[3,4-b]pyridine dual pharmacophores as PDE4-muscarinic antagonists.

参考文献

• Li, J., et al.: J. Med. Chem., 47, 1704 (2004)
• Jarvie, E., et al.: Br. J. Pharmacol., 150, 455 (2004)
• Sanger, G., et al.: Drug Discovery Today, 13, 234 (2004)