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14029-71-1 molecular structure
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1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate

ChemBase ID: 71047
Molecular Formular: C13H16N2O4
Molecular Mass: 264.27714
Monoisotopic Mass: 264.111007
SMILES and InChIs

SMILES:
C(=CNc1cnccc1)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=CNc1cccnc1)C(=O)OCC
InChI:
InChI=1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3
InChIKey:
GFMRKZNYVTWEIY-UHFFFAOYSA-N

Cite this record

CBID:71047 http://www.chembase.cn/molecule-71047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
IUPAC Traditional name
1,3-diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
Synonyms
1,3-Diethyl 2-{[(pyridin-3-yl)amino]-methylidene}propanedioate
1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
CAS Number
14029-71-1
MDL Number
MFCD00487270
PubChem SID
162036753
PubChem CID
2313092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2313092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.472447  H Acceptors
H Donor LogD (pH = 5.5) 1.195655 
LogD (pH = 7.4) 1.2178317  Log P 1.2184781 
Molar Refractivity 70.2124 cm3 Polarizability 26.632368 Å3
Polar Surface Area 77.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68 - 70 °C expand Show data source
68-70°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
>90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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