4,5-dimethyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 180533
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1(=O)[nH]c(c([nH]1)C)C
• Canonical SMILES: Cc1[nH]c(=O)[nH]c1C
• InChI: InChI=1S/C5H8N2O/c1-3-4(2)7-5(8)6-3/h1-2H3,(H2,6,7,8)
• InChIKey: JRKFAGHOOSDGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4,5-dimethyl-1,3-dihydroimidazol-2-one
• Synonyms: 4,5-Dimethyl-1H-imidazol-2(3H)-one; 4,5-dimethyl-1,3-dihydro-2H-imidazol-2-one

Database IDs

• CAS Number: 1072-89-5
• MDL Number: MFCD00459895
• PubChem SID: 164236443
• PubChem CID: 7131616

CALCULATED PROPERTIES

• Acid pKa: 11.071998
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.03626916
• LogD (pH = 7.4): 0.036184773
• Log P: 0.03627024
• Molar Refractivity: 31.9828 cm^3
• Polarizability: 11.336106 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%