tert-butyl N-(piperidin-3-ylmethyl)carbamate

• ChemBase编号: 15769
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1CC(CCC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCNC1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: KHPQHXGYYXYTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(piperidin-3-ylmethyl)carbamate
• IUPAC传统名: tert-butyl N-(piperidin-3-ylmethyl)carbamate
• 别名: 3-叔丁氧羰基氨甲基哌啶; 3-(Boc-氨基甲基)哌啶; N-(3-哌啶基甲基)氨基甲酸叔丁酯; (±)-3-(Boc-氨基甲基)哌啶; tert-butyl N-(piperidin-3-ylmethyl)carbamate; 3-Boc-Aminomethylpiperidine; 3-(tert-Butoxycarbonylaminomethyl)piperidine; 2,6-Dimethoxy naphthalene; tert-Butyl (piperidin-3-ylmethyl)carbamate; (3-Piperidinylmethyl)-carbamic acid 1,1-dimethylethyl ester; (Piperidin-3-ylmethyl) carbamic acid tert-butyl ester; tert-Butyl (piperidin-3-ylmethyl) carbamate; 3-(Boc-aminomethyl)piperidine; tert-Butyl N-(3-piperidylmethyl)carbamate; (±)-3-(Boc-aminomethyl)piperidine; tert-Butyl (piperidin-3-ylmethyl)carbamate; 3-(Aminomethyl)piperidine, 3-BOC protected

登记号

• CAS号: 142643-29-6
• EC号: 201-273-0
• MDL号: MFCD01632454
• Beilstein号: 7023643
• PubChem SID: 24879700; 24883999; 160979076
• PubChem CID: 2756030

理论计算性质

• Acid pKa: 15.843377
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.215348
• LogD (pH = 7.4): -1.670643
• Log P: 1.0125542
• 摩尔折射率: 59.6674 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 50.36 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

• 熔点: 60-70 °C(lit.); 60-70°C; 60-70°C
• 疏水性(logP): 1.31

安全信息

• 保存注意事项: Corrosive/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3259; UN3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45; 4-9-20-28-36/37-45-60
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (TLC); 95%; 95+%; 98%
• 线性分子式: C5H10NCH2NHCO2C4H9
• Empirical Formula (Hill Notation): C11H22N2O2

详细说明

Sigma Aldrich - 55787

包装
500 mg in poly tube
Application
Reagent for: Preparation of Tylophorine analogs1 Enzymatic acylation2

Sigma Aldrich - 653896

包装
1, 10 g in glass bottle
Application
Reagent for:
• Preparation of 9-substituted phenanthrene-based tylophorine analogs1
• Enzymatic acylation2