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32818-79-4 molecular structure
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(2E)-2-(hydroxyimino)pentan-3-one

ChemBase ID: 170246
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

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

Cite this record

CBID:170246 http://www.chembase.cn/molecule-170246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
32818-79-4
PubChem SID
164226156
PubChem CID
9576782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H827990 external link Add to cart
PubChem 9576782 external link
Data Source Data ID Price
TRC
H827990 external link Add to cart Please log in.
Data Source Data ID
PubChem 9576782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.588824  H Acceptors
H Donor LogD (pH = 5.5) 1.0715907 
LogD (pH = 7.4) 0.24357592  Log P 1.1055151 
Molar Refractivity 29.9894 cm3 Polarizability 11.46724 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light-Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H827990 external link
Intermediate in the preparation of indole derivatives.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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