4-tert-butyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 34584
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: [nH]1c(=O)[nH]cc1C(C)(C)C
• Canonical SMILES: CC(c1c[nH]c(=O)[nH]1)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-8-6(10)9-5/h4H,1-3H3,(H2,8,9,10)
• InChIKey: GGHBCYJQKCJGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-tert-butyl-1,3-dihydroimidazol-2-one
• Synonyms: 4-tert-Butyl-1,3-dihydro-2H-imidazol-2-one

Database IDs

• CAS Number: 623547-65-9
• MDL Number: MFCD07357406; MFCD20502653
• PubChem SID: 160997891
• PubChem CID: 17750060

CALCULATED PROPERTIES

• Acid pKa: 10.811002
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0996916
• LogD (pH = 7.4): 1.0995377
• Log P: 1.0996937
• Molar Refractivity: 39.5574 cm^3
• Polarizability: 15.003655 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false