tert-butyl 4-formylpiperidine-1-carboxylate

• ChemBase编号: 63312
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: N1(CCC(C=O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h8-9H,4-7H2,1-3H3
• InChIKey: JYUQEWCJWDGCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-formylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-formylpiperidine-1-carboxylate
• 别名: 4-甲酰哌啶-1-羧酸叔丁酯; 1-Boc-哌啶-4-甲醛; 4-Formyl-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 4-Formyl-1-piperidinecarboxylate; 1-Boc-4-formylpiperidine; 1-Boc-4-piperidinecarboxaldehyde; 4-Formylpiperidine-1-carboxylic Acid tert-Butyl Ester; tert-Butyl 4-formyl-1-piperidinecarboxylate; tert-butyl 4-formylpiperidine-1-carboxylate; 1-BOC-4-PIPERIDINECARBOXALDEHYDE; 4-Formylcyclohexanecarboxylic acid tert-butyl ester; 1-Boc-piperidine-4-carboxaldehyde; tert-Butyl 4-formylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-formylpiperidine; Piperidine-4-carboxaldehyde, N-BOC protected

登记号

• CAS号: 137076-22-3
• MDL号: MFCD02179019
• PubChem SID: 162029051
• PubChem CID: 1514430

理论计算性质

• Acid pKa: 16.896152
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.004809
• LogD (pH = 7.4): 1.004809
• Log P: 1.004809
• 摩尔折射率: 57.145 cm^3
• 极化性: 22.264418 Å^3
• 极化表面积: 46.61 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

• 溶解度: Chloroform
• 外观: Clear Yellow Oil
• 熔点: 34-40 °C; 34-40°C
• 闪点: >110°C; 110 °C; 230 °F
• 疏水性(logP): 1.321

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36/37/38-50; 36/37/38
• 安全公开号: 26-37; 26-61
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C11H19NO3

详细说明

Sigma Aldrich - 722022

包装
500 mg in glass bottle
Application
Reactant for synthesis of:
• Pim-1 inhibitors1
• Selective GPR119 agonists for type II diabetes2
• M-tropic (R5) HIV-1 replication inhibitors3
• HDAC inhibitors4
• Selective 5-HT6 antagonists5Reactant for three-component vinylogous Mannich reactions6

Toronto Research Chemicals - F700925

An intermediate for polycyclic indazole derivatives that are ERK inhibitors.

参考文献

• Orjales, A., et al.: J. Med. Chem., 46, 5512 (2003)
• Mariappan, P., et al.: J. Eur. Urology., 51, 67 (2003)
• Hughes, J., et al.: Bioorg. Med. Chem. Lett., 18, 4872 (2003)
• Kielbasa, W., et al.: Drug Metab. Dispos., 37, 137 (2003)