1-tert-butylimidazolidin-2-one

• ChemBase ID: 85224
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(CCNC1=O)C(C)(C)C
• Canonical SMILES: CC(N1CCNC1=O)(C)C
• InChI: InChI=1S/C7H14N2O/c1-7(2,3)9-5-4-8-6(9)10/h4-5H2,1-3H3,(H,8,10)
• InChIKey: VNXBETOLLOJKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butylimidazolidin-2-one
• IUPAC Traditional name: 1-tert-butylimidazolidin-2-one
• Synonyms: 1-(tert-Butyl)tetrahydro-2H-imidazol-2-one; 1-(tert-Butyl)-2-oxoimidazolidine; 1-(tert-Butyl)imidazolidin-2-one; 1-tert-Butyl-2-imidazolidinone; 1-叔丁基-2-咪唑啉酮

Database IDs

• CAS Number: 92075-16-6
• EC Number: 000-000-0
• MDL Number: MFCD00832245
• Beilstein Number: 5499181
• PubChem SID: 162072340
• PubChem CID: 2795231

CALCULATED PROPERTIES

• Acid pKa: 14.481522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.189629
• LogD (pH = 7.4): 0.189629
• Log P: 0.18962903
• Molar Refractivity: 39.6693 cm^3
• Polarizability: 15.2490015 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C; 136-138°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Partially protected form of 2-imidazolidinone, used by Meth-Cohn's group to react with 2,6-Difluoropyridine, A15522, in the synthesis of linear and macrocyclic ligands with alternating pyridine and 2-imidazolidinone units. The t-butyl group can be readily removed in dilute acid: J. Chem. Soc., Perkin 1, 423 (1998).