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884494-97-7 molecular structure
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6-fluoro-2-methylpyridine-3-carboxylic acid

ChemBase ID: 68200
Molecular Formular: C7H6FNO2
Molecular Mass: 155.1264432
Monoisotopic Mass: 155.03825666
SMILES and InChIs

SMILES:
C(=O)(c1ccc(nc1C)F)O
Canonical SMILES:
Cc1nc(F)ccc1C(=O)O
InChI:
InChI=1S/C7H6FNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3H,1H3,(H,10,11)
InChIKey:
PHENIYTVOJTIOS-UHFFFAOYSA-N

Cite this record

CBID:68200 http://www.chembase.cn/molecule-68200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-2-methylpyridine-3-carboxylic acid
IUPAC Traditional name
6-fluoro-2-methylpyridine-3-carboxylic acid
Synonyms
6-Fluoro-2-methylnicotinic acid
CAS Number
884494-97-7
MDL Number
MFCD05662400
PubChem SID
162033932
PubChem CID
40427363

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5705814  H Acceptors
H Donor LogD (pH = 5.5) -0.8425781 
LogD (pH = 7.4) -2.2719257  Log P 1.0811591 
Molar Refractivity 36.9799 cm3 Polarizability 13.33897 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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