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1261946-42-2 molecular structure
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5-(3-fluoro-4-methylphenyl)pyridine-3-carboxylic acid

ChemBase ID: 290928
Molecular Formular: C13H10FNO2
Molecular Mass: 231.2224032
Monoisotopic Mass: 231.06955679
SMILES and InChIs

SMILES:
O=C(O)c1cncc(c2ccc(C)c(F)c2)c1
Canonical SMILES:
OC(=O)c1cncc(c1)c1ccc(c(c1)F)C
InChI:
InChI=1S/C13H10FNO2/c1-8-2-3-9(5-12(8)14)10-4-11(13(16)17)7-15-6-10/h2-7H,1H3,(H,16,17)
InChIKey:
QTFPKJSSHWDDNP-UHFFFAOYSA-N

Cite this record

CBID:290928 http://www.chembase.cn/molecule-290928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-fluoro-4-methylphenyl)pyridine-3-carboxylic acid
IUPAC Traditional name
5-(3-fluoro-4-methylphenyl)pyridine-3-carboxylic acid
Synonyms
5-(3-Fluoro-4-methylphenyl)nicotinic acid
CAS Number
1261946-42-2
PubChem SID
180676459
PubChem CID
53222849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230393 Please log in.
Data Source Data ID
PubChem 53222849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9737103  H Acceptors
H Donor LogD (pH = 5.5) 0.94482666 
LogD (pH = 7.4) -0.57520926  Log P 2.3266802 
Molar Refractivity 61.5511 cm3 Polarizability 24.119923 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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