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106615-61-6 molecular structure
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5-fluoropyrimidine-4,6-diol

ChemBase ID: 54887
Molecular Formular: C4H3FN2O2
Molecular Mass: 130.0772232
Monoisotopic Mass: 130.01785557
SMILES and InChIs

SMILES:
c1nc(c(c(n1)O)F)O
Canonical SMILES:
Oc1ncnc(c1F)O
InChI:
InChI=1S/C4H3FN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)
InChIKey:
XGSFAIWGUAFXSG-UHFFFAOYSA-N

Cite this record

CBID:54887 http://www.chembase.cn/molecule-54887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoropyrimidine-4,6-diol
IUPAC Traditional name
5-fluoropyrimidine-4,6-diol
Synonyms
5-Fluoropyrimidine-4,6-diol
CAS Number
106615-61-6
MDL Number
MFCD09033260
PubChem SID
162059650
PubChem CID
11182621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11182621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.789199  H Acceptors
H Donor LogD (pH = 5.5) 0.7742196 
LogD (pH = 7.4) 0.77404755  Log P 0.77422184 
Molar Refractivity 27.5275 cm3 Polarizability 9.729477 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>96% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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