AG003CQ7

459836-30-7 | [[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl]phosphonic acid

AG003CQ7

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CAS Number	459836-30-7
Catalog Number	AG003CQ7(AGN-PC-0RU8DD)
Chemical Name	[[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl]phosphonic acid
IUPAC Name	[[[(1S)-1-(4-bromophenyl)ethyl]amino]-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphonic acid
InChI	InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17?/m0/s1
InChI Key	XXZGNAZRWCBSBK-WFVOFKTRSA-N
MDL Number	MFCD16628139
Molecular Formula	C17H17BrN3O5P
Molecular Weight	454.2117
SMILES	BrC1=CC=C(C=C1)[C@H](C)NC(C1=C2NC(C(NC2=CC=C1)=O)=O)P(O)(O)=O
Synonyms	(1RS,1'S)-PEAQX, 5-(alpha-methyl-4-bromobenzylamino)phosphonomethyl-1,4-dihydroquinoxaline-2,3-dione, NVP-AAM077, PEAQX cpd, PEAQX, CHEMBL273636, 459836-30-7, NVP-AAM077, SCHEMBL1931780, ABP001122, BDBM50111396, AKOS030525208, CS-3382, NCGC00485422-01, HY-12294, ({[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)phosphonic acid, [[(S)-1-(4-Bromo-phenyl)-ethylamino]-(2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-yl)-methyl]-phosphonic acid, [[[(1S)-1-(4-Bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl] phosphonic acid, [[1-((S)-4-Bromo-phenyl)-ethylamino]-(2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-yl)-methyl]-phosphonic acid, PEAQX cpd, (1RS,1'S)-PEAQX, CID9868551, PD-173955, C498554, 5-(alpha-methyl-4-bromobenzylamino)phosphonomethyl-1,4-dihydroquinoxaline-2,3-dione, [[[(1S)-1-(4-bromophenyl)ethyl]amino]-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphonic Acid,

Complexity	622
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	453.009g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	454.217g/mol
Monoisotopic Mass	453.009g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	128A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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