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1196151-51-5 molecular structure
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5-fluoropyrimidine-2-carboxylic acid

ChemBase ID: 180370
Molecular Formular: C5H3FN2O2
Molecular Mass: 142.0879232
Monoisotopic Mass: 142.01785557
SMILES and InChIs

SMILES:
c1(ncc(cn1)F)C(=O)O
Canonical SMILES:
OC(=O)c1ncc(cn1)F
InChI:
InChI=1S/C5H3FN2O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,(H,9,10)
InChIKey:
BRHVWYOCJKRZBG-UHFFFAOYSA-N

Cite this record

CBID:180370 http://www.chembase.cn/molecule-180370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoropyrimidine-2-carboxylic acid
IUPAC Traditional name
5-fluoropyrimidine-2-carboxylic acid
Synonyms
5-Fluoropyrimidine-2-carboxylic acid
CAS Number
1196151-51-5
PubChem SID
164236280
PubChem CID
66545377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66545377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.311696  H Acceptors
H Donor LogD (pH = 5.5) -2.5912685 
LogD (pH = 7.4) -3.1175034  Log P 0.46018156 
Molar Refractivity 29.8558 cm3 Polarizability 10.845635 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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