N-{1-[(4-chlorophenyl)methyl]piperidin-4-ylidene}hydroxylamine

• ChemBase ID: 253614
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(Cc2ccc(Cl)cc2)CC/C(=N\O)/CC1
• Canonical SMILES: O/N=C/1\CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClN2O/c13-11-3-1-10(2-4-11)9-15-7-5-12(14-16)6-8-15/h1-4,16H,5-9H2
• InChIKey: HIKQQCHCHAFXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-4-ylidene}hydroxylamine
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-4-ylidene}hydroxylamine
• Synonyms: 1-(4-chlorobenzyl)piperidin-4-one oxime

Database IDs

• MDL Number: MFCD09373410
• PubChem SID: 164309524
• PubChem CID: 12641825

CALCULATED PROPERTIES

• Acid pKa: 11.267332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3383317
• LogD (pH = 7.4): 2.0407698
• Log P: 2.5111303
• Molar Refractivity: 65.7026 cm^3
• Polarizability: 25.453539 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.77

Product Information

• Purity: 95%