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53241-90-0 molecular structure
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1,3-diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylidene}propanedioate

ChemBase ID: 71420
Molecular Formular: C14H18N2O5
Molecular Mass: 294.30312
Monoisotopic Mass: 294.12157169
SMILES and InChIs

SMILES:
C(=CNc1cnc(cc1)OC)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=CNc1ccc(nc1)OC)C(=O)OCC
InChI:
InChI=1S/C14H18N2O5/c1-4-20-13(17)11(14(18)21-5-2)9-15-10-6-7-12(19-3)16-8-10/h6-9,15H,4-5H2,1-3H3
InChIKey:
FJDMNLFVZHBIHR-UHFFFAOYSA-N

Cite this record

CBID:71420 http://www.chembase.cn/molecule-71420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylidene}propanedioate
IUPAC Traditional name
1,3-diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylidene}propanedioate
Synonyms
Diethyl 2-{[(6-methoxypyridin-3-yl)amino]methylene}malonate
CAS Number
53241-90-0
MDL Number
MFCD08457989
PubChem SID
162037010
PubChem CID
619151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 619151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.609262  H Acceptors
H Donor LogD (pH = 5.5) 1.6550969 
LogD (pH = 7.4) 1.6550075  Log P 1.6552644 
Molar Refractivity 76.9891 cm3 Polarizability 29.18233 Å3
Polar Surface Area 86.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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