N-[(3Z)-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

• ChemBase ID: 41406
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C\1(=N/O)/CN2CCC1CC2
• Canonical SMILES: O/N=C/1\CN2CCC1CC2
• InChI: InChI=1S/C7H12N2O/c10-8-7-5-9-3-1-6(7)2-4-9/h6,10H,1-5H2/b8-7+
• InChIKey: QSXHBTDHLNHMLV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3Z)-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(3Z)-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
• Synonyms: 3-Quinuclidinone oxime

Database IDs

• CAS Number: 35423-17-7
• MDL Number: MFCD00513304
• PubChem SID: 162046169
• PubChem CID: 6323819

CALCULATED PROPERTIES

• Acid pKa: 11.488943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9560947
• LogD (pH = 7.4): -1.4268643
• Log P: 0.30371445
• Molar Refractivity: 39.1837 cm^3
• Polarizability: 15.115832 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%