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

• ChemBase ID: 101033
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: C\1(=N/O)/CN2CCC1CC2.Cl
• Canonical SMILES: O/N=C/1\CN2CCC1CC2.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c10-8-7-5-9-3-1-6(7)2-4-9;/h6,10H,1-5H2;1H/b8-7+
• InChIKey: CSKIUBQPEHEMAN-USRGLUTNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76883-37-9
• MDL Number: MFCD00673163
• PubChem SID: 162086708
• PubChem CID: 9582121

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

Product Information

• Purity: 97%