ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

• ChemBase编号: 66670
• 分子式: C15H20ClNO3
• 平均质量: 297.7772
• 单一同位素质量: 297.11317119
• SMILES: N1(CC(C(=O)CC1)C(=O)OCC)Cc1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
• InChIKey: YPFMNHZRNXPYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
• 别名: 1-苄基-3-乙氧羰基-4-哌啶酮 盐酸盐; 1-苄基-3-乙氧基羰基-4-吡啶酮盐酸盐; 1-Benzyl-3-carbethoxy-4-piperidone hydrochloride; 1-Benzyl-3-(ethoxycarbonyl)-4-oxopiperidine hydrochloride; Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride 96%; Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride; 1-Benzyl-3-carboethoxy-4-piperidone hydrochloride; Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride; 1-Benzyl-3-carboethoxy-4-piperidone hydrochloride hydrate; Ethyl 1-benzyl-4-piperidone-3-carboxylate hydrochloride hydrate; 1-Benzyl-3-ethoxycarbonyl-4-piperidone hydrochloride hydrate; ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

登记号

• CAS号: 1454-53-1
• EC号: 215-929-9
• MDL号: MFCD00012800
• Beilstein号: 3918980
• PubChem SID: 24873006; 162032407
• PubChem CID: 102623

理论计算性质

• Acid pKa: 10.665634
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3897991
• LogD (pH = 7.4): 2.109884
• Log P: 2.1349869
• 摩尔折射率: 72.8855 cm^3
• 极化性: 28.53442 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 175 °C (dec.)(lit.); 175(dec.)°C; 180 - 182°C; ca 170°C dec.
• 疏水性(logP): 2.375

安全信息

• 保存注意事项: IRRITANT; Irritant/Hygroscopic
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 97%, ca 10% water
• 级别: technical grade
• Empirical Formula (Hill Notation): C15H19NO3 · HCl

详细说明

Sigma Aldrich - 495972

包装
25 g in poly bottle