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1216553-23-9 molecular structure
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1,3-diethyl 2-{[4-chloro(2H4)phenyl]formamido}propanedioate

ChemBase ID: 164132
Molecular Formular: C14H16ClNO5
Molecular Mass: 313.73354
Monoisotopic Mass: 313.0717003
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)NC(C(=O)OCC)C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)NC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)
InChIKey:
KTKBMOLVXVIHQA-UHFFFAOYSA-N

Cite this record

CBID:164132 http://www.chembase.cn/molecule-164132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-{[4-chloro(2H4)phenyl]formamido}propanedioate
IUPAC Traditional name
1,3-diethyl 2-{[4-chloro(2H4)phenyl]formamido}propanedioate
Synonyms
[(4-Chlorobenzoyl)amino]propanedioic Acid-d4 Diethyl Ester
(p-Chlorobenzoylamino)malonic Acid-d4 Diethyl Ester
Diethyl (4-Chlorobenzamido)malonate-d4
(4-Chlorobenzoylamino)malonic Acid-d4 Diethyl Ester
CAS Number
1216553-23-9
PubChem SID
162258267
PubChem CID
46780974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365012 external link Add to cart
PubChem 46780974 external link
Data Source Data ID Price
TRC
C365012 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.543313  H Acceptors
H Donor LogD (pH = 5.5) 2.595975 
LogD (pH = 7.4) 2.595667  Log P 2.1293123 
Molar Refractivity 75.938 cm3 Polarizability 29.600002 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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