tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase编号: 41219
• 分子式: C11H21NO3
• 平均质量: 215.28934
• 单一同位素质量: 215.15214354
• SMILES: C(=O)(N1C(CO)CCCC1)OC(C)(C)C
• Canonical SMILES: OCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h9,13H,4-8H2,1-3H3
• InChIKey: PZTAGFCBNDBBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate
• 别名: N-Boc-2-(羟甲基)哌啶; 2-(羟甲基)哌啶-1-甲酸叔丁酯; tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate; 1-Boc-2-Piperidinemethanol; N-BOC-PIPERIDINE-2-METHANOL; 2-Hydroxymethylpiperidine-1-carboxylic acid tert-butyl ester; N-Boc-2-(hydroxymethyl)piperidine; N-Boc-piperidine-2-methanol; tert-Butyl 2-(hydroxymethyl)tetrahydro-1(2H)-pyridinecarboxylate

登记号

• CAS号: 157634-00-9
• MDL号: MFCD04114966
• PubChem SID: 24885629; 162045982
• PubChem CID: 2763853

理论计算性质

• Acid pKa: 15.090304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3103458
• LogD (pH = 7.4): 1.3103458
• Log P: 1.3103458
• 摩尔折射率: 57.793 cm^3
• 极化性: 22.806097 Å^3
• 极化表面积: 49.77 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: 74 - 77 °C; 74-77°C; 74-78 °C
• 疏水性(logP): 2.226

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 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
• 安全公开号: 26-45
• TSCA收录: false
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H21NO3

详细说明

Sigma Aldrich - 681296

包装
1, 10 g in glass bottle
Application
Reactant for:
• Julia coupling for synthesis of corydendramine A1
• Cyclization-functionalization of nitrogen-containing dienes2Reactant for synthesis of:
• Heterocyclic compounds3
• Anthranilamide inhibitors of factor Xa4
• Human GnRH receptor antagonists5
• Sphingosine-1-phosphate receptor agonists6