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903522-29-2 molecular structure
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3,5-difluoropyridine-4-carboxylic acid

ChemBase ID: 44000
Molecular Formular: C6H3F2NO2
Molecular Mass: 159.0903264
Monoisotopic Mass: 159.01318478
SMILES and InChIs

SMILES:
c1(C(=O)O)c(F)cncc1F
Canonical SMILES:
OC(=O)c1c(F)cncc1F
InChI:
InChI=1S/C6H3F2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
InChIKey:
DRWDDFVJHGAJTN-UHFFFAOYSA-N

Cite this record

CBID:44000 http://www.chembase.cn/molecule-44000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoropyridine-4-carboxylic acid
IUPAC Traditional name
3,5-difluoropyridine-4-carboxylic acid
Synonyms
3,5-Difluoropyridine-4-carboxylic acid
3,5-difluoroisonicotinic acid
3,5-Difluoropyridine-4-carboxylic Acid
CAS Number
903522-29-2
MDL Number
MFCD04972829
PubChem SID
162048763
PubChem CID
20111879

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.185103  H Acceptors
H Donor LogD (pH = 5.5) 0.21240972 
LogD (pH = 7.4) -1.4984231  Log P 0.6985602 
Molar Refractivity 31.5901 cm3 Polarizability 11.508774 Å3
Polar Surface Area 50.19 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
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TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D446015 external link
A di-substituted isonicotinic acid (I821760) used in the preparation of pyridyl-fused lactam derivatives.

REFERENCES

REFERENCES

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  • • Noerager, N. et al.: Synthesis, 24, 4273 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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