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884494-51-3 molecular structure
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2-fluoro-4-iodopyridine-3-carboxylic acid

ChemBase ID: 68242
Molecular Formular: C6H3FINO2
Molecular Mass: 266.9963932
Monoisotopic Mass: 266.91925456
SMILES and InChIs

SMILES:
C(=O)(c1c(ccnc1F)I)O
Canonical SMILES:
OC(=O)c1c(I)ccnc1F
InChI:
InChI=1S/C6H3FINO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H,10,11)
InChIKey:
QKPLTGKHTYHYLU-UHFFFAOYSA-N

Cite this record

CBID:68242 http://www.chembase.cn/molecule-68242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-iodopyridine-3-carboxylic acid
IUPAC Traditional name
2-fluoro-4-iodopyridine-3-carboxylic acid
Synonyms
2-Fluoro-4-iodonicotinic acid
CAS Number
884494-51-3
MDL Number
MFCD03095310
PubChem SID
162033974
PubChem CID
44754754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44754754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.419269  H Acceptors
H Donor LogD (pH = 5.5) 0.7649019 
LogD (pH = 7.4) -0.9943401  Log P 1.8787334 
Molar Refractivity 45.7509 cm3 Polarizability 17.148487 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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