5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide sodium salt

Catalog	BBC129541419
CAS	129541-41-9
Structure
Synonyms	X-GlcA CHA salt
IUPAC Name	Sodium;(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
Molecular Weight	444.59
Molecular Formula	C14H12BrClNNaO7
Canonical SMILES	C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)Cl)Br.[Na+]
InChI	InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1
InChI Key	IBLSVGDGSKUDCT-CYRSAHDMSA-M
Melting Point	228-230 °C
Purity	98%
Appearance	Solid
Solubility in Water	Soluble