ethyl 2-(piperidin-4-yl)acetate

• ChemBase编号: 43712
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: C(=O)(CC1CCNCC1)OCC
• Canonical SMILES: CCOC(=O)CC1CCNCC1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h8,10H,2-7H2,1H3
• InChIKey: IHSUFLCKRIHFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(piperidin-4-yl)acetate
• IUPAC传统名: ethyl 2-(piperidin-4-yl)acetate
• 别名: Ethyl 2-(4-piperidinyl)acetate; (Piperidin-4-yl)acetic acid ethyl ester; 4-(2-Ethoxy-2-oxoethyl)piperidine; Ethyl (piperidin-4-yl)acetate; Piperidin-4-yl-acetic acid ethyl ester; Ethyl 2-(piperidin-4-yl)acetate; ethyl piperidin-4-ylacetate

登记号

• CAS号: 59184-90-6
• MDL号: MFCD02183575
• PubChem SID: 162048475
• PubChem CID: 2760465

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6600242
• LogD (pH = 7.4): -2.2029438
• Log P: 0.57153565
• 摩尔折射率: 47.1681 cm^3
• 极化性: 18.871552 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil
• 沸点: 72-73°C/0.08mm
• 疏水性(logP): 0.942

安全信息

• 保存条件: Store under N2 at 4°C
• 保存注意事项: Harmful/Store at -20°C; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%