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849937-90-2 molecular structure
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2,4-difluoropyridine-3-carboxylic acid

ChemBase ID: 804564
Molecular Formular: C6H3F2NO2
Molecular Mass: 159.0903264
Monoisotopic Mass: 159.01318478
SMILES and InChIs

SMILES:
OC(=O)c1c(ccnc1F)F
Canonical SMILES:
OC(=O)c1c(F)ccnc1F
InChI:
InChI=1S/C6H3F2NO2/c7-3-1-2-9-5(8)4(3)6(10)11/h1-2H,(H,10,11)
InChIKey:
AXAJZJNPIWNZAE-UHFFFAOYSA-N

Cite this record

CBID:804564 http://www.chembase.cn/molecule-804564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoropyridine-3-carboxylic acid
IUPAC Traditional name
2,4-difluoropyridine-3-carboxylic acid
Synonyms
2,4-DIFLUORO-NICOTINIC ACID
CAS Number
849937-90-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21602 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21602 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.3051167  H Acceptors
H Donor LogD (pH = 5.5) 0.68337923 
LogD (pH = 7.4) -0.99018955  Log P 1.0924908 
Molar Refractivity 32.6048 cm3 Polarizability 11.507003 Å3
Polar Surface Area 50.19 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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