AG0074WJ

187235-37-6 | (6S)-2-nitro-6-{[4-(trifluoromethoxy)phenyl]methoxy}-5H,6H,7H-imidazo[2,1-b][1,3]oxazine

AG0074WJ

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CAS Number	187235-37-6
Catalog Number	AG0074WJ(AGN-PC-0QGDB3)
Chemical Name	(6S)-2-nitro-6-{[4-(trifluoromethoxy)phenyl]methoxy}-5H,6H,7H-imidazo[2,1-b][1,3]oxazine
IUPAC Name	(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
InChI	InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
InChI Key	ZLHZLMOSPGACSZ-NSHDSACASA-N
MDL Number	MFCD06809939
Molecular Formula	C14H12F3N3O5
Molecular Weight	359.2574
SMILES	FC(F)(F)OC1=CC=C(C=C1)CO[C@H]2CN3C(OC2)=NC([N+]([O-])=O)=C3
UNII	2XOI31YC4N
Synonyms	2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine, PA 824, PA-824, PA824 cpd, pretomanid, PA-824, 187235-37-6, Pretomanid, PA 824, (S)-PA 824, PA824, UNII-2XOI31YC4N, (S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine, 2XOI31YC4N, CHEMBL227875, MMV688755, (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine, (6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine, Pretomanid [USAN:INN], C14H12F3N3O5, AK161427, PA-824(Pretomanid), AC1L9UFX, Pretomanid (USAN/INN), Pretomanid (PA-824), MLS006011141, SCHEMBL2983011, DTXSID8041163, CTK0H8562, KS-00000SKW, AOB1594, 5H-Imidazo(2,1-b)(1,3)oxazine, 6,7-dihydro-2-nitro-6-((4-(trifluoromethoxy)phenyl)methoxy)-, (6S)-, EX-A1749, ZINC3821675, BDBM50363237, MFCD06809939, s1162, AKOS024464713, API0009351, CS-3090, DB05154, DS-7321, QC-5184, SB22927, 2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine, NCGC00346682-01, NCGC00346682-02, AC-25501, AJ-45733, HY-10844, PC400580, SMR004702918, AB0033407, AX8294367, FT-0673471, ST24036044, SW220281-1, X6951, A11401, D10722, (S)-2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine, (3S)-8-nitro-3-[[4-(trifluoromethoxy)phenyl]methoxy]-5-oxa-1,7-diazabicyclo[4.3.0]nona-6,8-diene, (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine, (S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine, {4-[((3S)-6-Nitro(2H,3H,4H-imidazolo[2,1-b]1,3-oxazaperhydroin-3-yloxy))methyl]phenoxy}trifluoromethane, PA-824|||(6S)-2-Nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine, PA824 cpd, D02AYL, CID456199, ACN-052207, C14-H12-F3-N3-O5, A1736, C410767, ;(6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine, 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (6S)-,

Complexity	468
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	359.073g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	359.261g/mol
Monoisotopic Mass	359.073g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	91.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

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