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505082-74-6 molecular structure
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6-(2,4-difluorophenyl)pyridine-3-carboxylic acid

ChemBase ID: 811664
Molecular Formular: C12H7F2NO2
Molecular Mass: 235.1862864
Monoisotopic Mass: 235.04448491
SMILES and InChIs

SMILES:
OC(=O)c1ccc(nc1)c1c(cc(cc1)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)c1ccc(cn1)C(=O)O
InChI:
InChI=1S/C12H7F2NO2/c13-8-2-3-9(10(14)5-8)11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
InChIKey:
PFOATVDDIXDITI-UHFFFAOYSA-N

Cite this record

CBID:811664 http://www.chembase.cn/molecule-811664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,4-difluorophenyl)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(2,4-difluorophenyl)pyridine-3-carboxylic acid
Synonyms
6-(2,4-DIFLUOROPHENYL)-NICOTINIC ACID
CAS Number
505082-74-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31091 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31091 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.757555  H Acceptors
H Donor LogD (pH = 5.5) 0.9610352 
LogD (pH = 7.4) -0.5616376  Log P 2.6130853 
Molar Refractivity 56.3543 cm3 Polarizability 22.084078 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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