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MFCD14581638 molecular structure
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3-(benzyloxy)-5-iodo-2-methyl-1,4-dihydropyridin-4-one

ChemBase ID: 50722
Molecular Formular: C13H12INO2
Molecular Mass: 341.14435
Monoisotopic Mass: 340.99127663
SMILES and InChIs

SMILES:
c1(c(=O)c(c[nH]c1C)I)OCc1ccccc1
Canonical SMILES:
O=c1c(I)c[nH]c(c1OCc1ccccc1)C
InChI:
InChI=1S/C13H12INO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKey:
BQVRALHFEDYCJP-UHFFFAOYSA-N

Cite this record

CBID:50722 http://www.chembase.cn/molecule-50722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)-5-iodo-2-methyl-1,4-dihydropyridin-4-one
IUPAC Traditional name
3-(benzyloxy)-5-iodo-2-methyl-1H-pyridin-4-one
Synonyms
3-(Benzyloxy)-5-iodo-2-methyl-4(1H)-pyridinone
MDL Number
MFCD14581638
PubChem SID
162055485
PubChem CID
45588424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.204676  H Acceptors
H Donor LogD (pH = 5.5) 3.0511703 
LogD (pH = 7.4) 2.9919658  Log P 3.051986 
Molar Refractivity 78.1157 cm3 Polarizability 28.895329 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215 - 217 °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
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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