N-[(1E)-octahydroindolizin-1-ylidene]hydroxylamine

• ChemBase ID: 258045
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N12C(/C(=N/O)/CC1)CCCC2
• Canonical SMILES: O/N=C/1\CCN2C1CCCC2
• InChI: InChI=1S/C8H14N2O/c11-9-7-4-6-10-5-2-1-3-8(7)10/h8,11H,1-6H2/b9-7+
• InChIKey: BHCNDTJIZUCUSC-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-octahydroindolizin-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1E)-hexahydro-2H-indolizin-1-ylidene]hydroxylamine
• Synonyms: (1E)-hexahydroindolizin-1(5H)-one oxime

Database IDs

• MDL Number: MFCD11505604
• PubChem SID: 164313955
• PubChem CID: 43810739

CALCULATED PROPERTIES

• Acid pKa: 11.380206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2277584
• LogD (pH = 7.4): -0.6701739
• Log P: 1.0079223
• Molar Refractivity: 43.4731 cm^3
• Polarizability: 16.954247 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%