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

• ChemBase编号: 118287
• 分子式: C12H23NO3
• 平均质量: 229.31592
• 单一同位素质量: 229.1677936
• SMILES: C(=O)(N1C(CCO)CCCC1)OC(C)(C)C
• Canonical SMILES: OCCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10,14H,4-9H2,1-3H3
• InChIKey: LTVQOFUGXMVESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
• 别名: 2-(2-羟乙基)哌啶-1-羧酸叔丁酯; N-Boc-2-(2-羟甲基)哌啶; N-叔丁氧羰基-2-哌啶-2-基乙醇; tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate; 1-tert-Butoxycarbonyl-2-piperidineethanol; 2-(2-Hydroxyethyl)piperidine-1-carboxylic acid tert-butyl ester; N-Boc-2-(2-hydroxymethyl)piperidine; N-Boc-2-piperidineethanol

登记号

• CAS号: 118811-03-3
• MDL号: MFCD03701252
• PubChem SID: 24884972; 162098457
• PubChem CID: 5103438

理论计算性质

• Acid pKa: 15.923175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3703055
• LogD (pH = 7.4): 1.3703055
• Log P: 1.3703055
• 摩尔折射率: 62.6584 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: 100-110 °C/0.3 mmHg
• 闪点: >110 °C; >230 °F
• 密度: 1.032 g/mL at 25 °C
• 折射率: n20/D 1.472
• 分配系数: 2.079

安全信息

• 欧盟危险性物质标志: 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
• 安全公开号: 45
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H319-H400
• GHS警示性声明: 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: 95+%; 97%
• Empirical Formula (Hill Notation): C12H23NO3

详细说明

Sigma Aldrich - 668265

包装
5 g in glass bottle
Application
Reactant for synthesis of:
• Vasopressin1b receptor antagonists1
• CXCR4 antagonists as anti-HIV agents2
• Coumarin-based inhibitors of inducible nitric oxide synthase3
• Selective thrombin inhibitors4Reactant for:
• N-directed hydroboration for synthesis of amino alcohols5
• Enantioselective synthesis of sedamine and allosedamine6