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1006-23-1 molecular structure
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5-nitrosopyrimidine-2,4,6-triamine

ChemBase ID: 175521
Molecular Formular: C4H6N6O
Molecular Mass: 154.13004
Monoisotopic Mass: 154.06030884
SMILES and InChIs

SMILES:
c1(nc(nc(c1N=O)N)N)N
Canonical SMILES:
O=Nc1c(N)nc(nc1N)N
InChI:
InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
InChIKey:
XLQQJSWJHHKLOK-UHFFFAOYSA-N

Cite this record

CBID:175521 http://www.chembase.cn/molecule-175521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitrosopyrimidine-2,4,6-triamine
IUPAC Traditional name
5-nitrosopyrimidine-2,4,6-triamine
Synonyms
2,4,6-Triamino-5-nitrosopyrimidine
NSC 67309
NSC 677554
5-Nitroso-2,4,6-triaminopyrimidine
CAS Number
1006-23-1
PubChem SID
164231431
PubChem CID
70504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N546975 external link Add to cart
PubChem 70504 external link
Data Source Data ID Price
TRC
N546975 external link Add to cart Please log in.
Data Source Data ID
PubChem 70504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.71032  H Acceptors
H Donor LogD (pH = 5.5) 0.5715386 
LogD (pH = 7.4) 0.8043892  Log P 0.8083667 
Molar Refractivity 42.9699 cm3 Polarizability 13.15301 Å3
Polar Surface Area 133.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Orange Solid expand Show data source
Melting Point
345-350°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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