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1060810-81-2 molecular structure
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methyl 6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate

ChemBase ID: 814829
Molecular Formular: C8H6F3NO3
Molecular Mass: 221.1333496
Monoisotopic Mass: 221.02997772
SMILES and InChIs

SMILES:
O(C(=O)c1ccc(nc1C(F)(F)F)O)C
Canonical SMILES:
COC(=O)c1ccc(nc1C(F)(F)F)O
InChI:
InChI=1S/C8H6F3NO3/c1-15-7(14)4-2-3-5(13)12-6(4)8(9,10)11/h2-3H,1H3,(H,12,13)
InChIKey:
GGBFROYOVJIVCZ-UHFFFAOYSA-N

Cite this record

CBID:814829 http://www.chembase.cn/molecule-814829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
IUPAC Traditional name
methyl 6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
Synonyms
methyl 6-hydroxy-2-(trifluoromethyl)nicotinate
CAS Number
1060810-81-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37061 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37061 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.058057  H Acceptors
H Donor LogD (pH = 5.5) 2.3136296 
LogD (pH = 7.4) 2.3127012  Log P 2.3136413 
Molar Refractivity 43.8225 cm3 Polarizability 16.001465 Å3
Polar Surface Area 59.42 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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