tert-butyl piperidine-1-carboxylate

• ChemBase编号: 17963
• 分子式: C10H19NO2
• 平均质量: 185.26336
• 单一同位素质量: 185.14157885
• SMILES: C1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-8H2,1-3H3
• InChIKey: RQCNHUCCQJMSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl piperidine-1-carboxylate
• IUPAC传统名: tert-butyl piperidine-1-carboxylate
• 别名: 1-Boc-哌啶; N-叔丁氧羰基哌啶; N-Boc-哌啶; 1-Boc-哌啶; 1-Boc-piperidine; N-Boc-tetrahydropyridine; 1-Boc-piperidine; N-(tert-Butoxycarbonyl)piperidine; N-Boc-piperidine; 1-(tert-Butoxycarbonyl)piperidine; tert-Butyl piperidine-1-carboxylate; 1-Boc-piperidine

登记号

• CAS号: 75844-69-8
• MDL号: MFCD02093935
• Beilstein号: 3604898
• PubChem SID: 160981270; 24884129
• PubChem CID: 7010304

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9406807
• LogD (pH = 7.4): 1.9406807
• Log P: 1.9406807
• 摩尔折射率: 51.8305 cm^3
• 极化性: 20.325129 Å^3
• 极化表面积: 29.54 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

• 沸点: 130-140°C/15mm; 130-140°C/15mm
• 闪点: 186.8 °F; 86 °C; 86°C(187°F)
• 密度: 0.964 g/mL at 25 °C(lit.); 0.965
• 折射率: 1.4535; n20/D 1.454(lit.)

安全信息

• 保存注意事项: IRRITANT, KEEP COLD
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38-50
• 安全公开号: 26-36-45-60-61
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H227; H301-H315-H319-H335-H400
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A; P261-P273-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H19NO2

详细说明

Sigma Aldrich - 655872

Application
用作两步法 α-芳基化过程的底物。7
Reactant for synthesis of:
• Piperazine derivatives for orally active acetyl-CoA carboxylase 1/2 non-selective inhibitors1
• 2-Aryl and 2-vinyl piperidines2
• Allosteric IGF-1R inhibitors3Reactant for:
• Allylation and conjugate addition reactions4
• Asymmetric deprotonation5
• Enantioselective inter- and intramolecular aldol reactions6
包装
5, 25 g in glass bottle