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1001414-50-1 molecular structure
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methyl 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate

ChemBase ID: 293015
Molecular Formular: C14H11F2NO3
Molecular Mass: 279.2388464
Monoisotopic Mass: 279.07069966
SMILES and InChIs

SMILES:
COC(=O)c1cccn(Cc2cc(F)c(F)cc2)c1=O
Canonical SMILES:
COC(=O)c1cccn(c1=O)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C14H11F2NO3/c1-20-14(19)10-3-2-6-17(13(10)18)8-9-4-5-11(15)12(16)7-9/h2-7H,8H2,1H3
InChIKey:
KPTBRNBQIFSESB-UHFFFAOYSA-N

Cite this record

CBID:293015 http://www.chembase.cn/molecule-293015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate
IUPAC Traditional name
methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
Synonyms
Methyl 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CAS Number
1001414-50-1
PubChem SID
180678546
PubChem CID
59362827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241906 Please log in.
Data Source Data ID
PubChem 59362827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2168853  LogD (pH = 7.4) 2.2168853 
Log P 2.2168853  Molar Refractivity 68.8308 cm3
Polarizability 25.29455 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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