N-(1-ethylpiperidin-3-ylidene)hydroxylamine hydrochloride

• ChemBase ID: 75341
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(CC)CCC/C(=N\O)/C1.Cl
• Canonical SMILES: CCN1CCC/C(=N\O)/C1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-2-9-5-3-4-7(6-9)8-10;/h10H,2-6H2,1H3;1H
• InChIKey: TYHIWTMODLXOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethylpiperidin-3-ylidene)hydroxylamine hydrochloride
• IUPAC Traditional name: N-(1-ethylpiperidin-3-ylidene)hydroxylamine hydrochloride
• Synonyms: 1-Ethylpiperidin-3-oxime hydrochloride 97%

Database IDs

• CAS Number: 213627-39-5
• MDL Number: MFCD08445624
• PubChem SID: 162040259
• PubChem CID: 45074544

CALCULATED PROPERTIES

• Acid pKa: 11.732152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8600061
• LogD (pH = 7.4): -0.0979384
• Log P: 0.591069
• Molar Refractivity: 41.0894 cm^3
• Polarizability: 15.840032 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant