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887982-35-6 molecular structure
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6-(2-fluorophenyl)pyridine-2-carboxylic acid

ChemBase ID: 811499
Molecular Formular: C12H8FNO2
Molecular Mass: 217.1958232
Monoisotopic Mass: 217.05390672
SMILES and InChIs

SMILES:
n1c(cccc1c1c(cccc1)F)C(=O)O
Canonical SMILES:
Fc1ccccc1c1cccc(n1)C(=O)O
InChI:
InChI=1S/C12H8FNO2/c13-9-5-2-1-4-8(9)10-6-3-7-11(14-10)12(15)16/h1-7H,(H,15,16)
InChIKey:
QQGRLKMTVDWDHN-UHFFFAOYSA-N

Cite this record

CBID:811499 http://www.chembase.cn/molecule-811499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-fluorophenyl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-(2-fluorophenyl)pyridine-2-carboxylic acid
Synonyms
6-(2-FLUOROPHENYL)PYRIDINE-2-CARBOXYLIC ACID
CAS Number
887982-35-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30909 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30909 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0972215  LogD (pH = 7.4) -0.35795134 
Log P 2.9747841  Molar Refractivity 55.7659 cm3
Polarizability 22.369299 Å3 Polar Surface Area 50.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 0.77562535 

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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