N-[(1E)-hexahydro-1H-pyrrolizin-1-ylidene]hydroxylamine

• ChemBase ID: 257923
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N12C(/C(=N/O)/CC1)CCC2
• Canonical SMILES: O/N=C/1\CCN2C1CCC2
• InChI: InChI=1S/C7H12N2O/c10-8-6-3-5-9-4-1-2-7(6)9/h7,10H,1-5H2/b8-6+
• InChIKey: OMGXBVANAPFLSZ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-hexahydro-1H-pyrrolizin-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1E)-hexahydropyrrolizin-1-ylidene]hydroxylamine
• Synonyms: (1E)-hexahydro-1H-pyrrolizin-1-one oxime

Database IDs

• MDL Number: MFCD11505568
• PubChem SID: 164313833
• PubChem CID: 10877195

CALCULATED PROPERTIES

• Acid pKa: 11.305501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4241722
• LogD (pH = 7.4): -0.7047947
• Log P: 0.5633536
• Molar Refractivity: 38.8721 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

• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%