tert-butyl N-(piperidin-2-ylmethyl)carbamate

• ChemBase编号: 89019
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1CCCCC1CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCCN1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: DIRUVVRMWMDZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(piperidin-2-ylmethyl)carbamate; tert-butyl N-[(piperidin-2-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-(piperidin-2-ylmethyl)carbamate
• 别名: 2-(叔丁氧羰基氨基甲基)-哌啶; 2-(Boc-氨基甲基)哌啶; tert-Butyl (piperidin-2-ylmethyl)carbamate; 2-{[(tert-Butoxycarbonyl)amino]methyl}piperidine; 2-(Aminomethyl)piperidine, 2-BOC protected; tert-butyl N-(piperidin-2-ylmethyl)carbamate; 2-Boc-Aminomethylpiperidine; 2-(BOC-AMINOMETHYL)-PIPERIDINE; 2,2,2-Trifluoro-1-(piperidin-1-yl)ethanone; tert-Butyl 2-piperidinylmethylcarbamate; 2-(Boc-aminomethyl)piperidine

登记号

• CAS号: 141774-61-0
• MDL号: MFCD02181068
• PubChem SID: 24885770; 162075905
• PubChem CID: 2756031

理论计算性质

• Acid pKa: 15.338546
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7749143
• LogD (pH = 7.4): -0.7649682
• Log P: 1.4123683
• 摩尔折射率: 59.3284 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: 93 - 95°C; 93-97 °C
• 疏水性(logP): 2.129

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37/38-41
• 安全公开号: 26-39
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H22N2O2

详细说明

Sigma Aldrich - 683515

包装
1 g in glass bottle