tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate

• ChemBase编号: 63715
• 分子式: C12H23NO3
• 平均质量: 229.31592
• 单一同位素质量: 229.1677936
• SMILES: O=C(N1CCC(CCO)CC1)OC(C)(C)C
• Canonical SMILES: OCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14/h10,14H,4-9H2,1-3H3
• InChIKey: YBNJZIDYXCGAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate
• 别名: N-(叔丁氧羰基)-4-哌啶乙醇; N-Boc-4-哌啶乙醇; N-(tert-Butoxycarbonyl)-4-piperidineethanol; N-Boc-4-piperidineethanol; tert-Butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate; tert-Butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(2-hydroxyethyl)piperidine; 4-(2-Hydroxyethyl)piperidine, N-BOC protected; N-Boc-4-Piperidineethanol; 1-BOC-4-(2-HYDROXYETHYL)PIPERIDINE

登记号

• CAS号: 198892-80-7; 89151-44-0
• MDL号: MFCD03427086
• PubChem SID: 24878928; 162029454
• PubChem CID: 854140

理论计算性质

• Acid pKa: 17.086569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2355899
• LogD (pH = 7.4): 1.2355899
• Log P: 1.2355899
• 摩尔折射率: 62.9088 cm^3
• 极化性: 24.640623 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 120-150 °C/0.5 mmHg(lit.); 120-150°C/0.5mm
• 闪点: >110 °C; >110°C; >230 °F
• 密度: 1.043 g/mL at 25 °C(lit.)
• 折射率: 1.043; n20/D 1.4730(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: >95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C12H23NO3

详细说明

Sigma Aldrich - 547247

包装
1, 5 g in glass bottle