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205432-12-8 molecular structure
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N-[(2,4-dinitrophenoxy)imino]-4-[ethoxy(oxo)methane]piperazin-1-imine oxide

ChemBase ID: 154353
Molecular Formular: C13H16N6O8
Molecular Mass: 384.30154
Monoisotopic Mass: 384.1029615
SMILES and InChIs

SMILES:
CCOC(=O)N1CCN(CC1)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-]
Canonical SMILES:
CCOC(=O)N1CCN(CC1)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-]
InChI:
InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3
InChIKey:
DNJRNBYZLPKSHV-UHFFFAOYSA-N

Cite this record

CBID:154353 http://www.chembase.cn/molecule-154353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,4-dinitrophenoxy)imino]-4-[ethoxy(oxo)methane]piperazin-1-imine oxide
IUPAC Traditional name
N-(2,4-dinitrophenoxyimino)-4-[ethoxy(oxo)methane]piperazin-1-imine oxide
Synonyms
O2-(2,4-Dinitrophenyl) 1-[(4-ethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1,2-diolate
JS-K
CAS Number
205432-12-8
MDL Number
MFCD06407868
PubChem SID
162248492
24724519
PubChem CID
9572720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
J4137 external link Add to cart Please log in.
Data Source Data ID
PubChem 9572720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.885544  H Acceptors
H Donor LogD (pH = 5.5) -0.020593729 
LogD (pH = 7.4) 0.0071236766  Log P 0.007653562 
Molar Refractivity 92.2363 cm3 Polarizability 33.118534 Å3
Polar Surface Area 174.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble9.3 mg/mL expand Show data source
H2O: insoluble expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C13H16N6O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - J4137 external link
Biochem/physiol Actions
Nitric oxide donor; antiproliferative.
Legal Information
Covered by US Patent No 6,610,660

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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