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223127-24-0 molecular structure
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6-(4-fluorophenyl)pyridine-3-carboxylic acid

ChemBase ID: 811636
Molecular Formular: C12H8FNO2
Molecular Mass: 217.1958232
Monoisotopic Mass: 217.05390672
SMILES and InChIs

SMILES:
OC(=O)c1ccc(nc1)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1ccc(cn1)C(=O)O
InChI:
InChI=1S/C12H8FNO2/c13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16/h1-7H,(H,15,16)
InChIKey:
LJIXMNTVEKBCRG-UHFFFAOYSA-N

Cite this record

CBID:811636 http://www.chembase.cn/molecule-811636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-fluorophenyl)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(4-fluorophenyl)pyridine-3-carboxylic acid
Synonyms
6-(4-FLUOROPHENYL)NICOTINIC ACID
CAS Number
223127-24-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31063 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31063 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9413967  H Acceptors
H Donor LogD (pH = 5.5) 0.8298329 
LogD (pH = 7.4) -0.69769037  Log P 2.2329583 
Molar Refractivity 56.1379 cm3 Polarizability 22.35665 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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