1-methylimidazolidin-2-one

• ChemBase ID: 173828
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylimidazolidin-2-one
• IUPAC Traditional name: 1-methylimidazolidin-2-one
• Synonyms: 1-methylimidazolidin-2-one; 1-Methyl-2-imidazolidone; 3-Methylimidazolidin-2-one; N-Methyl-1,3-propanediamine cyclic Urea; 1-Methyl-2-imidazolidinone

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.217246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8643306
• LogD (pH = 7.4): -0.86433065
• Log P: -0.8643306
• Molar Refractivity: 25.8637 cm^3
• Polarizability: 9.758851 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.896

Product Information

• Purity: 95%; 95+%

DETAILS

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.

REFERENCES

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