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MFCD00244738 molecular structure
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2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}pyridine-3-carboxylic acid

ChemBase ID: 39980
Molecular Formular: C12H6ClF3N2O2S
Molecular Mass: 334.7014496
Monoisotopic Mass: 333.97906078
SMILES and InChIs

SMILES:
c1(Sc2ncc(cc2Cl)C(F)(F)F)c(C(=O)O)cccn1
Canonical SMILES:
Clc1cc(cnc1Sc1ncccc1C(=O)O)C(F)(F)F
InChI:
InChI=1S/C12H6ClF3N2O2S/c13-8-4-6(12(14,15)16)5-18-10(8)21-9-7(11(19)20)2-1-3-17-9/h1-5H,(H,19,20)
InChIKey:
VLGROHDCHOAOOQ-UHFFFAOYSA-N

Cite this record

CBID:39980 http://www.chembase.cn/molecule-39980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}pyridine-3-carboxylic acid
IUPAC Traditional name
2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}pyridine-3-carboxylic acid
Synonyms
2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}nicotinic acid
2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}nicotinic acid 97%
2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}nicotinic acid
MDL Number
MFCD00244738
PubChem SID
161003287
PubChem CID
2773910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6386974  H Acceptors
H Donor LogD (pH = 5.5) 2.1928554 
LogD (pH = 7.4) 0.7243297  Log P 4.055042 
Molar Refractivity 73.09 cm3 Polarizability 26.804665 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183 - 185 °C expand Show data source
183-185°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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