1-methylimidazolidin-2-one

• ChemBase编号: 173828
• 分子式: C4H8N2O
• 平均质量: 100.11912
• 单一同位素质量: 100.06366289
• SMILES: N1(CCNC1=O)C
• Canonical SMILES: O=C1NCCN1C
• InChI: InChI=1S/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
• InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylimidazolidin-2-one
• IUPAC传统名: 1-methylimidazolidin-2-one
• 别名: 1-methylimidazolidin-2-one; 1-Methyl-2-imidazolidone; 3-Methylimidazolidin-2-one; N-Methyl-1,3-propanediamine cyclic Urea; 1-Methyl-2-imidazolidinone

登记号

• CAS号: 694-32-6
• MDL号: MFCD00800601
• PubChem SID: 164229738
• PubChem CID: 567600

理论计算性质

• Acid pKa: 14.217246
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.8643306
• LogD (pH = 7.4): -0.86433065
• Log P: -0.8643306
• 摩尔折射率: 25.8637 cm^3
• 极化性: 9.758851 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.896

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - M313030

An imidazole derivative used in the preparation of chelated carbene complexes as well as in bioactive compounds such as potent HIV integrase inhibitors active against raltegravir-resistant viruses.

参考文献

• Powers, T.S. et al.: J. Organomet. Chem., 617, 182 (2001)
• Le, G. et al.: Bioorg. Med. Chem. Lett., 20, 17 (2001)