Pretomanid 3-Nitro Isomer

CAT: 1596-AR-P32553-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P32553-01Size:10 Units

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CAS Number

1131004-99-3

Synonyms

(S) -3-Nitro-6- ((4- (trifluoromethoxy) benzyl) oxy) -6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

Molecular Formula

C14H12F3N3O5

Molecular Weight

359.26

API Name

Pretomanid

Chemical Information

(6S)-3-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

CAS Number	1131004-99-3
PubChem CID	25232528
IUPAC Name	(6S)-3-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Molecular Formula	C14H12F3N3O5
Molecular Weight	359.26
XLogP	2.8
Topological Polar Surface Area	91.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	468

SMILES

C1[C@@H](COC2=NC=C(N21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F

InChI

InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-6-19-12(20(21)22)5-18-13(19)24-8-11/h1-5,11H,6-8H2/t11-/m0/s1

InChIKey

ACVGNGZYVUICAG-NSHDSACASA-N

Chemical Structure

2D Structure

CAS: 1131004-99-3

CID: 25232528

Formula: C14H12F3N3O5

MW: 359.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.26
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	359.07290498
Monoisotopic Mass	359.07290498
Topological Polar Surface Area	91.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	468
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P32559-01	Pretomanid Ortho Isomer Impurity
AR-P32560-01	Pretomanid Meta Isomer Impurity
AR-P32556-01	Pretomanid Impurity 5
AR-P32557-01	Pretomanid Impurity 6
AR-P32558-01	Pretomanid Methoxy Impurity
AR-P32554-01	Pretomanid Impurity 2
AR-B01017-01	Balsalazide 3-Isomer
AR-L02137-01	Lurasidone Isomer 3
AR-C01782-01	Cefditoren ?-3 isomer
AR-C01748-01	Cefdinir 3-isomer

Catalog	Name
RM-P456003-01	Pretomanid Impurity 3
262150-01	Balsalazide 3-isomer
TRC-L322765-50MG	Leflunomide 3-Isomer
GTR19261499-01	Ulevostinag (isomer 3)
CS-O-57052	Tolmetin 3-Isomer
289247-01	Sulfasalazine 3-isomer
sc-490043	Glimepiride 3-Isomer
TRC-P125500-25MG	(6R)-6,7-Dihydro-6-methoxy-2-nitro-5H-imidazo[2,1-b][1,3]oxazine Pretomanid
HY-50752C-01	LY-411575 (isomer 3)
MBS5753439	LY-411575 isomer 3