Home Amines 102623-18-7
102623-18-7,MFCD09840854
Catalog No.:AA0007W1
102623-18-7 | β-D-Glucopyranuronic acid, 1-[2-[(2,3-dimethylphenyl)amino]benzoate]
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Technical Information
Catalog Number:
AA0007W1
Chemical Name:
β-D-Glucopyranuronic acid, 1-[2-[(2,3-dimethylphenyl)amino]benzoate]
CAS Number:
102623-18-7
Molecular Formula:
C21H23NO8
Molecular Weight:
417.4092
MDL Number:
MFCD09840854
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[2-(2,3-dimethylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C21H23NO8/c1-10-6-5-9-13(11(10)2)22-14-8-4-3-7-12(14)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h3-9,15-18,21-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,21-/m0/s1
InChI Key:
DAHIGOGKMFBIOR-CURYNPBISA-N
SMILES:
OC(=O)C1O[C@H](OC(=O)c2ccccc2Nc2cccc(c2C)C)[C@@H]([C@@H]([C@H]1O)O)O
UNII:
OX5H10G1RG
Properties
Computed Properties
 
Complexity:
616  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
417.142g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
417.414g/mol
Monoisotopic Mass:
417.142g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  

Synonyms
 
1-O-(2-(2,3-dimethylphenyl)aminobenzoyl)glucopyranuronic acid 
mefenamic acid 1-O-acylglucuronide 
1-O-(2-(2,3-Dimethylphenyl)aminobenzoyl)glucopyranuronic acid 
AC1L2T8I 
beta-D-Glucopyranuronic acid, 1-(2-((2,3-dimethylphenyl)amino)benzoate) 
CHEMBL3527501 
Mefenamic acid-acyl-b-D-glucuronide 
ZINC5161159 
MEFENAMIC ACYL-BETA-D GLUCURONIDE 
FT-0670977 
J-000742 
1-[2-[(2,3-Dimethylphenyl)amino]benzoate] |A-D-Glucopyranuronic Acid 
mefenamic acid glucuronide 
(2S,3S,4S,5R,6S)-6-[2-(2,3-dimethylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 
Mefenamic Acyl-b-D-glucuronide 
C21-H23-N-O8 
CID128135 
C084198 
Mefenamic acid glucuronide 
UNII-OX5H10G1RG 
OX5H10G1RG 
102623-18-7 
Mefenamic acid 1-O-acylglucuronide 
Mefenamic Acyl-|A-D-glucuronide 
Mefenamic Acyl-beta-D-glucuronide 
Literature

Title: Toxicological evaluation of acyl glucuronides utilizing half-lives, peptide adducts, and immunostimulation assays.

Journal: Toxicology in vitro : an international journal published in association with BIBRA 20151225

Title: Metabolic activation of mefenamic acid leading to mefenamyl-S-acyl-glutathione adduct formation in vitro and in vivo in rat.

Journal: Drug metabolism and disposition: the biological fate of chemicals 20120801

Title: Glycerolysis of acyl glucuronides as an artifact of in vitro drug metabolism incubations.

Journal: Drug metabolism and disposition: the biological fate of chemicals 20090801

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