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868734-50-3 molecular structure
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2-[(4-fluorophenyl)amino]pyridine-4-carboxylic acid

ChemBase ID: 50000
Molecular Formular: C12H9FN2O2
Molecular Mass: 232.2104632
Monoisotopic Mass: 232.06480576
SMILES and InChIs

SMILES:
C(=O)(c1cc(ncc1)Nc1ccc(F)cc1)O
Canonical SMILES:
Fc1ccc(cc1)Nc1nccc(c1)C(=O)O
InChI:
InChI=1S/C12H9FN2O2/c13-9-1-3-10(4-2-9)15-11-7-8(12(16)17)5-6-14-11/h1-7H,(H,14,15)(H,16,17)
InChIKey:
IRCLDFRYCGKPSL-UHFFFAOYSA-N

Cite this record

CBID:50000 http://www.chembase.cn/molecule-50000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-fluorophenyl)amino]pyridine-4-carboxylic acid
IUPAC Traditional name
2-[(4-fluorophenyl)amino]pyridine-4-carboxylic acid
Synonyms
2-(4-Fluoroanilino)isonicotinic acid
CAS Number
868734-50-3
MDL Number
MFCD11132136
PubChem SID
162054763
PubChem CID
28400781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 28400781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3901854  H Acceptors
H Donor LogD (pH = 5.5) 1.4020909 
LogD (pH = 7.4) -0.34143916  Log P 2.3802354 
Molar Refractivity 60.1734 cm3 Polarizability 22.20551 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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