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

• ChemBase ID: 258472
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)C(CC)CC)CCC(=NO)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(=NO)CC1)CC
• InChI: InChI=1S/C11H20N2O2/c1-3-9(4-2)11(14)13-7-5-10(12-15)6-8-13/h9,15H,3-8H2,1-2H3
• InChIKey: GTXCDUOIAGAAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[4-(hydroxyimino)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 2-ethyl-1-[4-(hydroxyimino)piperidin-1-yl]butan-1-one
• Synonyms: 2-ethyl-1-[4-(hydroxyimino)piperidin-1-yl]butan-1-one

Database IDs

• MDL Number: MFCD09938072
• PubChem SID: 164314382
• PubChem CID: 24699177

CALCULATED PROPERTIES

• Acid pKa: 11.221269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5421493
• LogD (pH = 7.4): 1.5421009
• Log P: 1.5421664
• Molar Refractivity: 58.9598 cm^3
• Polarizability: 22.899755 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.251

Product Information

• Purity: 95%