1-[4-(hydroxyimino)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase ID: 255246
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(=O)C(C)C)CCC(=NO)CC1
• Canonical SMILES: CC(C(=O)N1CCC(=NO)CC1)C
• InChI: InChI=1S/C9H16N2O2/c1-7(2)9(12)11-5-3-8(10-13)4-6-11/h7,13H,3-6H2,1-2H3
• InChIKey: PXSVBSBHPUBBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxyimino)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[4-(hydroxyimino)piperidin-1-yl]-2-methylpropan-1-one
• Synonyms: 1-isobutyrylpiperidin-4-one oxime

Database IDs

• MDL Number: MFCD09938472
• PubChem SID: 164311156
• PubChem CID: 24699548

CALCULATED PROPERTIES

• Acid pKa: 11.1257925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6530164
• LogD (pH = 7.4): 0.6529476
• Log P: 0.653029
• Molar Refractivity: 49.7578 cm^3
• Polarizability: 19.229979 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%