1-hydroxy-4-methanehydrazonoyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

• ChemBase ID: 136768
• Molecular Formular: C8H16N4O2
• Molecular Mass: 200.23824
• Monoisotopic Mass: 200.12732577
• SMILES: CC1(C(=[N+](C(N1O)(C)C)[O-])/C=N/N)C
• Canonical SMILES: N/N=C/C1=[N+]([O-])C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C8H16N4O2/c1-7(2)6(5-10-9)11(13)8(3,4)12(7)14/h5,14H,9H2,1-4H3
• InChIKey: RECWZGQVKLHOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-methanehydrazonoyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-hydroxy-5-methanehydrazonoyl-2,2,4,4-tetramethylimidazol-1-ium-1-olate
• Synonyms: HHTI; 1-Hydroxy-2,2,5,5-tetramethyl-3-imidazoline-4-carboxaldehyde hydrazone-3-oxide; 2,5-Dihydro-1-hydroxy-2,2,5,5-tetramethylimidazole-4-carboxaldehyde hydrazone 3-oxide; 4-Hydrazonomethyl-1-hydroxy-2,2,5,5-tetramethyl-3-imidazoline-3-oxide; 1-羟基-2,2,5,5-四甲基-3-咪唑啉-4-甲醛腙-3-氧化物; 2,5-二氢-1-羟基-2,2,5,5-四甲基咪唑-4-甲醛腙 3-氧化物; 4-亚肼基甲基-1-羟基-2,2,5,5-四甲基-3-咪唑啉-3-氧化物

Database IDs

• CAS Number: 51973-32-1
• MDL Number: MFCD00074924
• Beilstein Number: 6862527
• PubChem SID: 162231037; 24878388
• PubChem CID: 5375592

CALCULATED PROPERTIES

• Acid pKa: 14.579868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.375348
• LogD (pH = 7.4): 0.37601033
• Log P: 0.3760188
• Molar Refractivity: 55.8139 cm^3
• Polarizability: 20.292135 Å^3
• Polar Surface Area: 90.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (NT); 97%
• Empirical Formula (Hill Notation): C8H16N4O2

DETAILS

Sigma Aldrich - 53928

Other Notes
Probe for stable nitroxide radical formation with ESR spectroscopy1
Packaging
100 mg in glass bottle