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1000516-02-8 molecular structure
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2-(6-fluoropyridin-3-yl)acetic acid

ChemBase ID: 804385
Molecular Formular: C7H6FNO2
Molecular Mass: 155.1264432
Monoisotopic Mass: 155.03825666
SMILES and InChIs

SMILES:
C(C(=O)O)c1cnc(cc1)F
Canonical SMILES:
OC(=O)Cc1ccc(nc1)F
InChI:
InChI=1S/C7H6FNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
InChIKey:
OOXCOBMQLZESRR-UHFFFAOYSA-N

Cite this record

CBID:804385 http://www.chembase.cn/molecule-804385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-fluoropyridin-3-yl)acetic acid
IUPAC Traditional name
(6-fluoropyridin-3-yl)acetic acid
Synonyms
2-(6-FLUOROPYRIDIN-3-YL)ACETIC ACID
CAS Number
1000516-02-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21334 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21334 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.189559  H Acceptors
H Donor LogD (pH = 5.5) -1.3572289 
LogD (pH = 7.4) -2.5173233  Log P 0.9299543 
Molar Refractivity 36.4398 cm3 Polarizability 13.427906 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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