1-hydroxy-4-[(hydroxyimino)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

• ChemBase ID: 74116
• Molecular Formular: C8H15N3O3
• Molecular Mass: 201.223
• Monoisotopic Mass: 201.11134136
• SMILES: [N+]1(=C(C(N(C1(C)C)O)(C)C)/C=N/O)[O-]
• Canonical SMILES: O/N=C/C1=[N+]([O-])C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C8H15N3O3/c1-7(2)6(5-9-12)10(13)8(3,4)11(7)14/h5,12,14H,1-4H3
• InChIKey: FQOGJIQWQOEKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-[(hydroxyimino)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-hydroxy-5-[(hydroxyimino)methyl]-2,2,4,4-tetramethylimidazol-1-ium-1-olate
• Synonyms: 1-Hydroxy-2,2,5,5-tetramethyl-4-[(hydroxyimino)methyl]imidazole-3-oxide

Database IDs

• CAS Number: 49837-80-1
• MDL Number: MFCD00473990
• PubChem SID: 162039035
• PubChem CID: 5906581

CALCULATED PROPERTIES

• Acid pKa: 7.519873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66515124
• LogD (pH = 7.4): 0.42544252
• Log P: 0.6693128
• Molar Refractivity: 53.0944 cm^3
• Polarizability: 19.597704 Å^3
• Polar Surface Area: 84.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: Irritant