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1260664-00-3 molecular structure
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3-fluoropyridine-2,5-dicarboxylic acid

ChemBase ID: 801973
Molecular Formular: C7H4FNO4
Molecular Mass: 185.1093632
Monoisotopic Mass: 185.01243583
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C(=O)O)F)C(=O)O
Canonical SMILES:
OC(=O)c1cnc(c(c1)F)C(=O)O
InChI:
InChI=1S/C7H4FNO4/c8-4-1-3(6(10)11)2-9-5(4)7(12)13/h1-2H,(H,10,11)(H,12,13)
InChIKey:
OUWOSCWMZDJLTG-UHFFFAOYSA-N

Cite this record

CBID:801973 http://www.chembase.cn/molecule-801973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoropyridine-2,5-dicarboxylic acid
IUPAC Traditional name
3-fluoropyridine-2,5-dicarboxylic acid
Synonyms
2,5-PYRIDINEDICARBOXYLIC ACID, 3-FLUORO-
CAS Number
1260664-00-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18348 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18348 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.408402  H Acceptors
H Donor LogD (pH = 5.5) -2.8678079 
LogD (pH = 7.4) -5.928516  Log P 0.59929144 
Molar Refractivity 38.2579 cm3 Polarizability 14.153213 Å3
Polar Surface Area 87.49 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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