N-(oxan-4-ylidene)hydroxylamine

• ChemBase ID: 34324
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1COCCC1=NO
• Canonical SMILES: ON=C1CCOCC1
• InChI: InChI=1S/C5H9NO2/c7-6-5-1-3-8-4-2-5/h7H,1-4H2
• InChIKey: COGGGWRHZQTITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(oxan-4-ylidene)hydroxylamine
• Synonyms: Tetrahydro-4H-pyran-4-one oxime; TETRAHYDRO-PYRAN-4-ONE OXIME

Database IDs

• CAS Number: 61128-73-2
• MDL Number: MFCD09998842
• PubChem SID: 160997631
• PubChem CID: 12298558

CALCULATED PROPERTIES

• Acid pKa: 11.002429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11698266
• LogD (pH = 7.4): 0.116884425
• Log P: 0.11699255
• Molar Refractivity: 29.3096 cm^3
• Polarizability: 11.364257 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%