2,5-dioxopyrrolidin-1-yl 3-acetamidopropanoate

• ChemBase编号: 159077
• 分子式: C9H12N2O5
• 平均质量: 228.20198
• 单一同位素质量: 228.07462149
• SMILES: C1(=O)CCC(=O)N1OC(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C9H12N2O5/c1-6(12)10-5-4-9(15)16-11-7(13)2-3-8(11)14/h2-5H2,1H3,(H,10,12)
• InChIKey: SFMZMIJBTSYLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 3-acetamidopropanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 3-acetamidopropanoate
• 别名: N-[3-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]acetamide; N-Acetyl-β-alanine N-Hydroxysuccinimide Ester

登记号

• CAS号: 154194-69-1
• PubChem SID: 162253212
• PubChem CID: 45038076

理论计算性质

• Acid pKa: 15.204599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.722031
• LogD (pH = 7.4): -1.7220309
• Log P: -1.7220309
• 摩尔折射率: 50.7004 cm^3
• 极化性: 20.080265 Å^3
• 极化表面积: 92.78 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; DMSO; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 82-84°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A168075

Intermediate in the preparation of polyamide inducers of HL-60 cellular differentiation

参考文献

• Dubowchik, G., et al.: Bioorg. Med. Chem. Lett., 3, 1965 (1993)