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1060810-79-8 molecular structure
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4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid

ChemBase ID: 814828
Molecular Formular: C7H4F3NO3
Molecular Mass: 207.1067696
Monoisotopic Mass: 207.01432765
SMILES and InChIs

SMILES:
OC(=O)c1c(cc(nc1)C(F)(F)F)O
Canonical SMILES:
OC(=O)c1cnc(cc1O)C(F)(F)F
InChI:
InChI=1S/C7H4F3NO3/c8-7(9,10)5-1-4(12)3(2-11-5)6(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey:
QCVVDMURRBDYJA-UHFFFAOYSA-N

Cite this record

CBID:814828 http://www.chembase.cn/molecule-814828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
IUPAC Traditional name
4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
Synonyms
4-hydroxy-6-(trifluoromethyl)nicotinic acid
CAS Number
1060810-79-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37060 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37060 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4588215  H Acceptors
H Donor LogD (pH = 5.5) -0.008167335 
LogD (pH = 7.4) -1.3640486  Log P 2.0232897 
Molar Refractivity 38.7399 cm3 Polarizability 14.034768 Å3
Polar Surface Area 70.42 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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