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64118-81-6 molecular structure
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(2R,3R,4R,5S,6R)-6-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 167101
Molecular Formular: C20H19Cl2NO8
Molecular Mass: 472.27276
Monoisotopic Mass: 471.04877193
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)Nc1ccccc1CC(=O)O[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@H]1O)C(=O)O)Cl
Canonical SMILES:
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m1/s1
InChIKey:
JXIKYYSIYCILNG-NUABRCLCSA-N

Cite this record

CBID:167101 http://www.chembase.cn/molecule-167101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S,6R)-6-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2R,3R,4R,5S,6R)-6-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1-O-[2-[(2’,6’-Dichlorophenyl)amino)]phenylacetyl]-β-D-glucopyranuronic Acid
Diclofenac Acyl-β-D-glucuronide
CAS Number
64118-81-6
PubChem SID
162261234
PubChem CID
71315976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D436475 external link Add to cart
PubChem 71315976 external link
Data Source Data ID Price
TRC
D436475 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.234132  H Acceptors
H Donor LogD (pH = 5.5) 0.0660398 
LogD (pH = 7.4) -1.1280338  Log P 2.3112156 
Molar Refractivity 107.76 cm3 Polarizability 42.92743 Å3
Polar Surface Area 145.55 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
Pale Yellow Solid expand Show data source
Melting Point
101-103°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D436475 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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