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243977-22-2 molecular structure
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5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid

ChemBase ID: 12329
Molecular Formular: C9H4F3NO2S
Molecular Mass: 247.1937696
Monoisotopic Mass: 246.99148403
SMILES and InChIs

SMILES:
c12c(cc(c(n1)C(F)(F)F)C(=O)O)scc2
Canonical SMILES:
OC(=O)c1cc2sccc2nc1C(F)(F)F
InChI:
InChI=1S/C9H4F3NO2S/c10-9(11,12)7-4(8(14)15)3-6-5(13-7)1-2-16-6/h1-3H,(H,14,15)
InChIKey:
KKNFNNOZJDSWKR-UHFFFAOYSA-N

Cite this record

CBID:12329 http://www.chembase.cn/molecule-12329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid
IUPAC Traditional name
5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid
Synonyms
5-(Trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid
CAS Number
243977-22-2
MDL Number
MFCD00203137
PubChem SID
160975636
PubChem CID
2777835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6011894  H Acceptors
H Donor LogD (pH = 5.5) 1.0445129 
LogD (pH = 7.4) -0.40389636  Log P 2.9387302 
Molar Refractivity 49.7271 cm3 Polarizability 19.2679 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
205-208°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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