AG000AP2

114162-64-0 | X-Beta-d-glcua dcha h2o

AG000AP2

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CAS Number	114162-64-0
Catalog Number	AG000AP2(AGN-PC-0P5W9P)
Chemical Name	X-Beta-d-glcua dcha h2o
IUPAC Name	(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine
InChI	InChI=1S/C14H13BrClNO7.C6H13N/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;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChI Key	JXCKZXHCJOVIAV-CYRSAHDMSA-N
MDL Number	MFCD13185253
Molecular Formula	C20H26BrClN2O7
Molecular Weight	521.7866
SMILES	NC1CCCCC1.O=C([C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC3=CNC4=C3C(Cl)=C(Br)C=C4)O2)O
Synonyms	5-bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt, 5-bromo-4-chloro-3-indolylglucuronide, BCI-3 Glud, 114162-64-0, Cyclohexanamine (2S,3S,4S,5R,6S)-6-((5-bromo-4-chloro-1H-indol-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate, C14H13BrClNO7.C6H13N, 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt, 129541-41-9, 5-BROMO-4-CHLORO-3-INDOLYL B-D-, beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1), 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexyl ammonium salt, AC1MBZ7R, BIMB1021, SCHEMBL1254607, KS-00000XXJ, ZX-AFC000591, AKOS022186527, CB-1346, AC-24655, AK-61638, AK144802, AN-33305, AX8218123, ST24046384, W0454, A-8326, 541B419, X-GlcA, reagent for selection of recombinant bacterial clones, 5-Bromo-4-chloro-3-indolyl-b-D-glucuronide cyclohexylammonium salt, (5-Bromo-4-chloro-3-indolyl)-|A-D-glucuronide dicyclohexylammonium salt, 99%, 5-Bromo-4-chloro-3-indolyl beta-D-glucuronide cyclohexylammonium salt, tablet, 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylamine salt, 98% (X-Gluc), (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid; cyclohexanamine, (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexanamine, (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexylamine, cyclohexanamine (2S,3S,4S,5R,6S)-6-(5-bromo-4-chloro-1H-indol-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate, Cyclohexanamine(2S,3S,4S,5R,6S)-6-((5-bromo-4-chloro-1H-indol-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate, X-GlcA, CID2733578, CID 2733578, 5-BROMO-4-CHLORO-3-INDOLYLB-D-, C14-H13-Br-Cl-N-O7.C6-H13-N, 5-Bromo-4-chloro-3-indolyl-ss-D-glucuronic acid, 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide sodium salt, 5-Bromo-4-chloro-3-indolyl-b-D-glucuronide cyclohexyl ammonium salt, 18656-96-7, 5-Bromo-4-chloro-3-indolyl-B-D-glucuronic acid cyclohexylammonium salt, 5-Bromo-4-chloro-3-indolyl-beta-D-Glucuronic acid sodium salt trihydrate, 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt, 98% - 100MG 100mg, .beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1), beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1),

Complexity	532
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	520.061g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	521.789g/mol
Monoisotopic Mass	520.061g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	158A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number