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66158-46-1 molecular structure
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2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 41803
Molecular Formular: C14H10F3NO3
Molecular Mass: 297.2293096
Monoisotopic Mass: 297.06127785
SMILES and InChIs

SMILES:
c1(c(=O)n(ccc1)Cc1ccc(cc1)C(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)c1cccn(c1=O)Cc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)8-18-7-1-2-11(12(18)19)13(20)21/h1-7H,8H2,(H,20,21)
InChIKey:
QEVYEOVHIKEWCV-UHFFFAOYSA-N

Cite this record

CBID:41803 http://www.chembase.cn/molecule-41803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
Synonyms
2-Oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid
1-[4-(Trifluoromethyl)benzyl]pyridin-2-one-3-carboxylic acid 97%
2-Oxo-1-(4-trifluoromethyl-benzyl)-1,2-dihydro-pyridine-3-carboxylic acid
CAS Number
66158-46-1
MDL Number
MFCD00243696
PubChem SID
162046566
PubChem CID
2775908

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8031354  H Acceptors
H Donor LogD (pH = 5.5) 0.7309353 
LogD (pH = 7.4) -0.83083725  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
192 - 193 °C expand Show data source
192-193°C expand Show data source
Partition Coefficient
2.835 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
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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