tert-butyl 4-(methylamino)piperidine-1-carboxylate

• ChemBase编号: 67308
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1(CCC(CC1)NC)C(=O)OC(C)(C)C
• Canonical SMILES: CNC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13/h9,12H,5-8H2,1-4H3
• InChIKey: CZYUGTLMFHDODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(methylamino)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(methylamino)piperidine-1-carboxylate
• 别名: 1-Boc-4-(甲基氨基)哌啶; tert-Butyl 4-(methylamino)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(methylamino)piperidine; 4-(Methylamino)piperidine, N1-BOC protected; 1-Boc-4-(methylamino)piperidine; 1-Boc-4-methylaminopiperidine; tert-Butyl 4-(methylamino)piperidine-1-carboxylate; 4-Methylamino-piperidine-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 147539-41-1
• MDL号: MFCD02259411
• PubChem SID: 162033044
• PubChem CID: 15380702

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4980638
• LogD (pH = 7.4): -2.0566502
• Log P: 0.7340728
• 摩尔折射率: 59.8449 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 41.57 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

• 闪点: >110 °C; >230 °F
• 密度: 1.005 g/mL at 25 °C
• 折射率: n20/D 1.468
• 疏水性(logP): 1.027

安全信息

• 保存注意事项: IRRITANT; Toxic/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 25-36/37/38-50; 36/37/38
• 安全公开号: 26-37; 26-45-61
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335-H400; H315-H319-H335
• GHS警示性声明: P261-P273-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C11H22N2O2

详细说明

Sigma Aldrich - 735671

包装
500 mg in glass bottle