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3346-23-4 molecular structure
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2,6-diamino-5-nitrosopyrimidin-4-ol

ChemBase ID: 91382
Molecular Formular: C4H5N5O2
Molecular Mass: 155.1148
Monoisotopic Mass: 155.04432443
SMILES and InChIs

SMILES:
n1c(nc(c(c1O)N=O)N)N
Canonical SMILES:
O=Nc1c(N)nc(nc1O)N
InChI:
InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKey:
HVMRLFSFHWCUCG-UHFFFAOYSA-N

Cite this record

CBID:91382 http://www.chembase.cn/molecule-91382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diamino-5-nitrosopyrimidin-4-ol
IUPAC Traditional name
2,6-diamino-5-nitrosopyrimidin-4-ol
Synonyms
2,4-Diamino-6-oxy-5-nitrosopyrimidine
2,4-DIAMINO-6-HYDROXY-5-NITROSOPYRIMIDINE
2,4-Diamino-6-hydroxy-5-nitrosopyrimidine
2,6-Diamino-5-nitroso-4-pyrimidinol
2,6-Diamino-5-nitro-4(3H)-pyrimidinone
NSC 44924
2,6-Diamino-4-hydroxy-5-nitrosopyrimidine
2,4-二氨基-6-羟基-5-亚硝基嘧啶
CAS Number
3346-23-4
2387-48-6
EC Number
219-214-2
MDL Number
MFCD00023263
PubChem SID
162078081
PubChem CID
75436

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.925802  H Acceptors
H Donor LogD (pH = 5.5) 0.6822537 
LogD (pH = 7.4) 0.683581  Log P 0.6837274 
Molar Refractivity 40.2504 cm3 Polarizability 12.685985 Å3
Polar Surface Area 127.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Hot Water expand Show data source
Apperance
Red Rose Solid expand Show data source
Melting Point
>360°C expand Show data source
>400°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209086 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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