5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 262644
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: n1(c2noc(c2)C)c(=O)[nH]cc1C
• Canonical SMILES: Cc1onc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C8H9N3O2/c1-5-4-9-8(12)11(5)7-3-6(2)13-10-7/h3-4H,1-2H3,(H,9,12)
• InChIKey: YAZHJODVVNWBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-3H-imidazol-2-one
• Synonyms: 5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD12913208
• PubChem SID: 164318554
• PubChem CID: 45792118

CALCULATED PROPERTIES

• Acid pKa: 10.534428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8743925
• LogD (pH = 7.4): 0.8741017
• Log P: 0.8743963
• Molar Refractivity: 47.7432 cm^3
• Polarizability: 16.889963 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%