tert-butyl N-(5-formylpyridin-2-yl)carbamate

• ChemBase编号: 89126
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: N(c1ncc(cc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-5-4-8(7-14)6-12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: WZROBBWIJBBWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(5-formylpyridin-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(5-formylpyridin-2-yl)carbamate
• 别名: 2-(Boc-氨基)吡啶-5-甲醛; tert-Butyl 5-formyl-2-pyridylcarbamate; 2-(Boc-amino)pyridine-5-carboxaldehyde; tert-butyl N-(5-formylpyridin-2-yl)carbamate; 6-Aminopyridine-3-carboxaldehyde, 6-BOC protected; tert-Butyl (5-formylpyridin-2-yl)carbamate; 2-[(tert-Butoxycarbonyl)amino]-5-formylpyridine; 6-Aminonicotinaldehyde, 6-BOC protected; tert-butyl 5-formylpyridin-2-ylcarbamate

登记号

• CAS号: 199296-40-7
• MDL号: MFCD08064228
• PubChem SID: 162076010
• PubChem CID: 22034247

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.810546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9731575
• LogD (pH = 7.4): 1.9734886
• Log P: 1.9734944
• 摩尔折射率: 61.0908 cm^3
• 极化性: 22.461037 Å^3
• 极化表面积: 68.29 Å^2

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 1.979

安全信息

• 保存注意事项: Air & Light Sensitive; Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon
• 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: 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: 95%; 97%; 98%