tert-butyl N-[(3S)-piperidin-3-yl]carbamate

• ChemBase编号: 70877
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: N1C[C@H](CCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
• InChIKey: WUOQXNWMYLFAHT-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(3S)-piperidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[(3S)-piperidin-3-yl]carbamate
• 别名: (S)-3-(Boc-氨基)哌啶; (S)-3-Boc-Aminopiperidine; (3S)-3-Aminopiperidine, 3-BOC protected; (S)-3-(Boc-amino)piperidine; (S)-tert-Butyl piperidin-3-ylcarbamate; N-(3S)-3-Piperidinylcarbamic Acid 1,1-Dimethylethyl Ester; (S)-(-)-3-(tert-Butoxycarbonylamino)piperidine; (S)-3-tert-Butoxycarbonylaminopiperidine; (S)-[Piperidin-3-yl]carbamic Acid tert-Butyl Ester; (S)-tert-Butyl-(piperidin-3-yl)carbamate; (S)-tert-Butyl N-[piperidin-3-yl]carbamate; tert-Butyl (3S)-piperidin-3-ylcarbamate; tert-Butyl (S)-piperidin-3-ylcarbamate; (S)-3-(Boc-amino)piperidine

登记号

• CAS号: 216854-23-8
• MDL号: MFCD03093383
• PubChem SID: 24846203; 162036585
• PubChem CID: 1514171

理论计算性质

• Acid pKa: 14.962428
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.207441
• LogD (pH = 7.4): -1.1248345
• Log P: 0.96779966
• 摩尔折射率: 54.7274 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 50.36 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: 122-127°C
• 比旋光度: [α]/D -3.0±0.5°, c = 1 in DMF; -3 (c=1 in DMF)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 37/38-41
• 安全公开号: 26-37; 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H20N2O2

详细说明

Toronto Research Chemicals - B621130

Useful intermediate for the synthesis of a variety of chiral aminopiperidinyl quinolones as potent antibacterial agents against resistant pathogens; and alkynylpyrimidine amide derivatives as orally available inhibitors of Tie-2 kinase.

参考文献

• Hu, X., et al.: J. Med. Chem., 46, 3655 (2003)
• Cee, V., et al.: J. Med. Chem., 50, 627 (2003)