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496-76-4 molecular structure
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pyrimidine-2,4,5-triol

ChemBase ID: 106826
Molecular Formular: C4H4N2O3
Molecular Mass: 128.08616
Monoisotopic Mass: 128.022192
SMILES and InChIs

SMILES:
Oc1cnc(O)nc1O
Canonical SMILES:
Oc1ncc(c(n1)O)O
InChI:
InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
InChIKey:
OFJNVANOCZHTMW-UHFFFAOYSA-N

Cite this record

CBID:106826 http://www.chembase.cn/molecule-106826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-2,4,5-triol
IUPAC Traditional name
pyrimidine-2,4,5-triol
Synonyms
ISOBARBITURIC ACID
Isobarbituric acid
2,4,5-Trihydroxypyrimidine
2,4,5-三羟基嘧啶
CAS Number
496-76-4
20636-41-3
EC Number
207-829-9
MDL Number
MFCD00082987
Beilstein Number
127205
PubChem SID
162088789
PubChem CID
73268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.823895  H Acceptors
H Donor LogD (pH = 5.5) 0.4120814 
LogD (pH = 7.4) 0.39657718  Log P 0.41228303 
Molar Refractivity 28.9245 cm3 Polarizability 10.560005 Å3
Polar Surface Area 86.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201563 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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