N-(1-methylpiperidin-4-ylidene)hydroxylamine

• ChemBase ID: 87704
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1(CCC(=NO)CC1)C
• Canonical SMILES: ON=C1CCN(CC1)C
• InChI: InChI=1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3
• InChIKey: PMWKIHOURGCZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(1-methylpiperidin-4-ylidene)hydroxylamine
• Synonyms: 4-Hydroxyimino-N-methylpiperidine 97%; 1-methylpiperidin-4-one oxime

Database IDs

• CAS Number: 1515-27-1
• MDL Number: MFCD00173927
• PubChem SID: 162074744
• PubChem CID: 339053

CALCULATED PROPERTIES

• Acid pKa: 11.675793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9319048
• LogD (pH = 7.4): -1.2727487
• Log P: 0.18261258
• Molar Refractivity: 36.2852 cm^3
• Polarizability: 14.000937 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%