benzyl 3-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase编号: 80761
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(C(=O)OCc2ccccc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
• InChIKey: XLWOOUZKMJBINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-(hydroxymethyl)piperidine-1-carboxylate
• 别名: N-Cbz-(3-hydroxymethyl)piperidine; Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate, 97%; 1-Benzyloxycarbonyl-3-piperidinemethanol; Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate, [(Benzyloxy)carbonyl]piperidin-3-yl]methanol; 3-(Hydroxymethyl)piperidine, N-CBZ protected; benzyl 3-(hydroxymethyl)piperidine-1-carboxylate

登记号

• CAS号: 39945-51-2
• MDL号: MFCD03407298
• PubChem SID: 162067881
• PubChem CID: 2776577

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: 15.43051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5810452
• LogD (pH = 7.4): 1.5810452
• Log P: 1.5810452
• 摩尔折射率: 68.939 cm^3
• 极化性: 26.851816 Å^3
• 极化表面积: 49.77 Å^2

分子性质

理化性质

• 熔点: 59-60°C
• 疏水性(logP): 2.581

安全信息

• 保存注意事项: Harmful/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: 26-37-60
• 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%