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77605-75-5 molecular structure
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(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 178703
Molecular Formular: C20H20ClNO8
Molecular Mass: 437.8277
Monoisotopic Mass: 437.08774429
SMILES and InChIs

SMILES:
c1cccc(c1C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)Nc1cccc(c1C)Cl
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](OC(=O)c2ccccc2Nc2cccc(c2C)Cl)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C20H20ClNO8/c1-9-11(21)6-4-8-12(9)22-13-7-3-2-5-10(13)19(28)30-20-16(25)14(23)15(24)17(29-20)18(26)27/h2-8,14-17,20,22-25H,1H3,(H,26,27)/t14-,15-,16+,17-,20-/m0/s1
InChIKey:
UOKJMFLLHHYVOM-GHHWKCCRSA-N

Cite this record

CBID:178703 http://www.chembase.cn/molecule-178703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1-[2-[(3-Chloro-2-methylphenyl)amino]benzoate] β-D-Glucopyranuronic Acid
Tolfenamic Acid Acyl-β-D-Glucuronide
CAS Number
77605-75-5
PubChem SID
164234613
PubChem CID
71752608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T535310 external link Add to cart
PubChem 71752608 external link
Data Source Data ID Price
TRC
T535310 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.105437  H Acceptors
H Donor LogD (pH = 5.5) 1.3748306 
LogD (pH = 7.4) 0.27976575  Log P 3.740427 
Molar Refractivity 103.945 cm3 Polarizability 40.86799 Å3
Polar Surface Area 145.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T535310 external link
Tolfenamic Acid Acyl-β-D-Glucuronide is a metabolite of the non-steroidal anti-inflammatory drug Tolfenamic acid (T535300).

REFERENCES

REFERENCES

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  • • Hansen, S.H., et al.: J. Pharmaceut. Biomed. Anal., 4, 69 (1986)
  • • Sidelmann, U.G., et al.: Drug Metab. Dispos., 25, 725 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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