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

• ChemBase ID: 250739
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: N1(CCC(=NO)CC1)C.Cl
• Canonical SMILES: ON=C1CCN(CC1)C.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-8-4-2-6(7-9)3-5-8;/h9H,2-5H2,1H3;1H
• InChIKey: WQVZFAGWTNLHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-ylidene)hydroxylamine hydrochloride
• IUPAC Traditional name: N-(1-methylpiperidin-4-ylidene)hydroxylamine hydrochloride
• Synonyms: 1-methylpiperidin-4-one oxime hydrochloride

Database IDs

• CAS Number: 1515-27-1
• MDL Number: MFCD00060190
• PubChem SID: 164306649
• PubChem CID: 16263136

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

Physical Property

• Melting Point: 223 - 226°C
• Hydrophobicity(logP): 0.335

Product Information

• Purity: 95%
• Salt Data: HCl