4-Aminophenyl b-D-Glucuronide Sodium Salt

Catalog:	BB074517
Product Name:	4-Aminophenyl b-D-Glucuronide Sodium Salt
Synonyms:	4-Aminophenyl b-D-glucuronide; 4-AMINOPHENYL BETA-D-GLUCURONIDE; (2S,3S,4S,5R,6S)-6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid; 4-Aminophenyl b-D-glucuronide Sodium Salt

Technical Data

IUPAC Name:	(2S,3S,4S,5R,6S)-6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Description:	Metabolite of p-Aminophenol
Molecular Weight:	307.23
Molecular Formula:	C12H14NNaO7
Canonical SMILES:	C1=CC(=CC=C1N)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI:	InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
InChI Key:	ZARKEMJKQOXOSQ-GOVZDWNOSA-N
Melting Point:	>202ºC (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly, Heated), Water (Slightly)
Appearance:	Light Brown to Brown Solid
Storage:	-20°C
References:	Yan, Z., et al. Drug Metab. Disposition, 28, 880 (2000), Nohynek, G., et al. Toxicol. Lett., 158, 196 (2005),.

Complexity:	345
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	285.08485182
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	285.08485182
Rotatable Bond Count:	3
Topological Polar Surface Area:	143Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7