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162105876 molecular structure
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2-(hydroxyimino)-6-methoxy-4-methyl-5-nitrohex-3-enamide

ChemBase ID: 105344
Molecular Formular: C8H13N3O5
Molecular Mass: 231.20592
Monoisotopic Mass: 231.08552053
SMILES and InChIs

SMILES:
COCC(/C(=C/C(=N/O)/C(=O)N)/C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)C(/C(=C/C(=N/O)/C(=O)N)/C)COC
InChI:
InChI=1S/C8H13N3O5/c1-5(3-6(10-13)8(9)12)7(4-16-2)11(14)15/h3,7,13H,4H2,1-2H3,(H2,9,12)
InChIKey:
HCUOEKSZWPGJIM-UHFFFAOYSA-N

Cite this record

CBID:105344 http://www.chembase.cn/molecule-105344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxyimino)-6-methoxy-4-methyl-5-nitrohex-3-enamide
IUPAC Traditional name
2-(hydroxyimino)-6-methoxy-4-methyl-5-nitrohex-3-enamide
Synonyms
NOR-1
PubChem SID
162105876
PubChem CID
6413528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159826 external link Add to cart Please log in.
Data Source Data ID
PubChem 6413528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.926226  H Acceptors
H Donor LogD (pH = 5.5) -0.09129267 
LogD (pH = 7.4) -0.79740804  Log P -0.075167485 
Molar Refractivity 55.0515 cm3 Polarizability 20.669235 Å3
Polar Surface Area 130.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C, Store Under Nitrogen expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159826 external link
A nitric oxide (NO) donor. Half-life time of NO release at 37 °C and pH 7.4 in 0.1 M PBS is 1.7 minutes.

REFERENCES

REFERENCES

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  • • Kita, Y., et al., Eur. J. Pharmacol. , 257 : 123 (1994).
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PATENTS

PATENTS

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INTERNET

INTERNET

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