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153466-65-0 molecular structure
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2-{2-[(2,6-dichlorophenyl)amino](2H4)phenyl}acetic acid

ChemBase ID: 167100
Molecular Formular: C14H11Cl2NO2
Molecular Mass: 296.14864
Monoisotopic Mass: 295.01668396
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)Nc1ccccc1CC(=O)O)Cl
Canonical SMILES:
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChIKey:
DCOPUUMXTXDBNB-UHFFFAOYSA-N

Cite this record

CBID:167100 http://www.chembase.cn/molecule-167100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(2,6-dichlorophenyl)amino](2H4)phenyl}acetic acid
IUPAC Traditional name
{2-[(2,6-dichlorophenyl)amino](2H4)phenyl}acetic acid
Synonyms
2-((2,6-Dichlorophenyl)aminobenzeneacetic Acid-d4,
Diclofenac-d4
CAS Number
153466-65-0
PubChem SID
162261233
PubChem CID
12877529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D436452 external link Add to cart
PubChem 12877529 external link
Data Source Data ID Price
TRC
D436452 external link Add to cart Please log in.
Data Source Data ID
PubChem 12877529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.995652  H Acceptors
H Donor LogD (pH = 5.5) 2.7453504 
LogD (pH = 7.4) 1.0974493  Log P 4.2590094 
Molar Refractivity 75.4614 cm3 Polarizability 29.051115 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Pink expand Show data source
Melting Point
148-150°C expand Show data source
Storage Condition
-20°C Freezer 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 - D436452 external link
Diclofenac-13C6 Sodium Salt13C Labelled Diclofenac Sodium Salt is a known nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor.

REFERENCES

REFERENCES

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  • • Kenny, J. R., et al.: J. Med. Chem., 47, 2816 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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