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129973-74-6 molecular structure
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ethyl 2-[(5-chloro-2-nitrophenyl)(2H5)phenylcarbamoyl]acetate

ChemBase ID: 164481
Molecular Formular: C17H15ClN2O5
Molecular Mass: 362.7644
Monoisotopic Mass: 362.06694927
SMILES and InChIs

SMILES:
c1cc(cc(c1[N+](=O)[O-])N(C(=O)CC(=O)OCC)c1ccccc1)Cl
Canonical SMILES:
CCOC(=O)CC(=O)N(c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChI:
InChI=1S/C17H15ClN2O5/c1-2-25-17(22)11-16(21)19(13-6-4-3-5-7-13)15-10-12(18)8-9-14(15)20(23)24/h3-10H,2,11H2,1H3
InChIKey:
ZRYOWWCGEBQSKY-UHFFFAOYSA-N

Cite this record

CBID:164481 http://www.chembase.cn/molecule-164481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(5-chloro-2-nitrophenyl)(2H5)phenylcarbamoyl]acetate
IUPAC Traditional name
ethyl 2-[(5-chloro-2-nitrophenyl)(2H5)phenylcarbamoyl]acetate
Synonyms
3-[(5-Chloro-2-nitrophenyl)phenylamino]-3-oxo-propanoic Acid-d5 Ethyl Ester
5'-Chloro-2'-nitro-N-phenyl-malonanilic Acid-d5 Ethyl Ester
CAS Number
129973-74-6
PubChem SID
162258616
PubChem CID
71314779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C374327 external link Add to cart
PubChem 71314779 external link
Data Source Data ID Price
TRC
C374327 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.945151  H Acceptors
H Donor LogD (pH = 5.5) 3.67194 
LogD (pH = 7.4) 3.671939  Log P 3.67194 
Molar Refractivity 91.8058 cm3 Polarizability 34.92925 Å3
Polar Surface Area 92.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - C374327 external link
Reagent used in the preparation of substituted labelled Benzodiazepines.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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