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242797-16-6 molecular structure
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methyl 1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylate

ChemBase ID: 293017
Molecular Formular: C14H11F2NO3
Molecular Mass: 279.2388464
Monoisotopic Mass: 279.07069966
SMILES and InChIs

SMILES:
COC(=O)c1cn(Cc2cc(F)c(F)cc2)c(=O)cc1
Canonical SMILES:
COC(=O)c1ccc(=O)n(c1)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C14H11F2NO3/c1-20-14(19)10-3-5-13(18)17(8-10)7-9-2-4-11(15)12(16)6-9/h2-6,8H,7H2,1H3
InChIKey:
KKUDERXXFMKEQQ-UHFFFAOYSA-N

Cite this record

CBID:293017 http://www.chembase.cn/molecule-293017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
IUPAC Traditional name
methyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carboxylate
Synonyms
Methyl 1-(3,4-difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylate
CAS Number
242797-16-6
PubChem SID
180678548
PubChem CID
2764844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 2764844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0646963  LogD (pH = 7.4) 2.0646963 
Log P 2.0646963  Molar Refractivity 68.7557 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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