tert-butyl 1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 50514
• 分子式: C10H17NO2
• 平均质量: 183.24748
• 单一同位素质量: 183.12592879
• SMILES: C1CC=CCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC=CC1)OC(C)(C)C
• InChI: InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3
• InChIKey: SHHHRQFHCPINIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate
• 别名: 1-Boc-1,2,3,6-四氢吡啶; tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate; 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridine; 1,2,3,6-Tetrahydropyridine, N-BOC protected; 3,6-Dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester; tert-Butyl 5,6-dihydropyridine-1(2H)-carboxylate; 1-Boc-1,2,3,6-tetrahydropyridine; tert-Butyl 5,6-dihydropyridine-1(2H)-carboxylate

登记号

• CAS号: 85838-94-4
• MDL号: MFCD04972245
• PubChem SID: 162055277
• PubChem CID: 13094787

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7346665
• LogD (pH = 7.4): 1.7346665
• Log P: 1.7346665
• 摩尔折射率: 52.7931 cm^3
• 极化性: 20.081154 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 78-84°C/5mm; 78-84°C/5mm
• 密度: 1.029

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%