3-(2-oxo-1,3-oxazolidin-3-yl)propyl acetate

• ChemBase编号: 171232
• 分子式: C8H13NO4
• 平均质量: 187.19312
• 单一同位素质量: 187.0844579
• SMILES: C1CN(C(=O)O1)CCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCN1CCOC1=O
• InChI: InChI=1S/C8H13NO4/c1-7(10)12-5-2-3-9-4-6-13-8(9)11/h2-6H2,1H3
• InChIKey: HWJSMGMTPGFFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-1,3-oxazolidin-3-yl)propyl acetate
• IUPAC传统名: 3-(2-oxo-1,3-oxazolidin-3-yl)propyl acetate
• 别名: 3-[3-(Acetyloxy)propyl]-2-oxazolidinone; 3-(3-Hydroxypropyl)-2-oxazolidinone Acetate

登记号

• CAS号: 87010-30-8
• PubChem SID: 164227142
• PubChem CID: 11116771

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32418686
• LogD (pH = 7.4): -0.32418686
• Log P: -0.32418686
• 摩尔折射率: 44.2231 cm^3
• 极化性: 17.529295 Å^3
• 极化表面积: 55.84 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

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide
• 外观: Light Orange Oil

详细说明

Toronto Research Chemicals - H952625

Used in the preparation of Ifosfamide and Ifosfamide analogs.