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338754-66-8 molecular structure
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2-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 41595
Molecular Formular: C14H10F3NO3
Molecular Mass: 297.2293096
Monoisotopic Mass: 297.06127785
SMILES and InChIs

SMILES:
c1(c(=O)n(Cc2cc(ccc2)C(F)(F)F)ccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cccn(c1=O)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C14H10F3NO3/c15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21/h1-7H,8H2,(H,20,21)
InChIKey:
YUYOYZFKVQRFTI-UHFFFAOYSA-N

Cite this record

CBID:41595 http://www.chembase.cn/molecule-41595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
2-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
Synonyms
1-[3-(Trifluoromethyl)benzyl]pyridin-2-one-3-carboxylic acid 97%
2-Oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid
CAS Number
338754-66-8
MDL Number
MFCD00139983
PubChem SID
162046358
PubChem CID
2775906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9522429  H Acceptors
H Donor LogD (pH = 5.5) 0.8747193 
LogD (pH = 7.4) -0.7557158  Log P 2.4301026 
Molar Refractivity 69.6026 cm3 Polarizability 24.972097 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159 - 161 °C expand Show data source
159-161°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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