(2E)-2-(hydroxyimino)pentan-3-one

• ChemBase ID: 170246
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C/C(=N\O)/C(=O)CC
• Canonical SMILES: CCC(=O)/C(=N/O)/C
• InChI: InChI=1S/C5H9NO2/c1-3-5(7)4(2)6-8/h8H,3H2,1-2H3/b6-4+
• InChIKey: ZVJBPHMCBRHVEV-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(hydroxyimino)pentan-3-one
• IUPAC Traditional name: (2E)-2-(hydroxyimino)pentan-3-one
• Synonyms: 2-Oxime 2,3-Pentanedione; 2-Isonitroso-3-pentanone; 2-Oximinopentan-3-one; 2-Hydroxyimino-3-pentanone

Database IDs

• CAS Number: 32818-79-4
• PubChem SID: 164226156
• PubChem CID: 9576782

CALCULATED PROPERTIES

• Acid pKa: 6.588824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0715907
• LogD (pH = 7.4): 0.24357592
• Log P: 1.1055151
• Molar Refractivity: 29.9894 cm^3
• Polarizability: 11.46724 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light-Yellow Solid

DETAILS

Toronto Research Chemicals - H827990

Intermediate in the preparation of indole derivatives.

REFERENCES

• Goya, P., et al.: J. Med. Chem., 35, 3977 (1992)
• Masaguer, C., et al.: Chem. Pharm. Bull., 47, 621 (1992)
• Wu, S., et al.: Bioorg. Med. Chem. Lett., 16, 5859 (1992)