PA 824
Properties
- Molecular formula
- C14H12F3N3O5
- Molar mass
- 359.26 g/mol
- Exact mass
- 359.0729 Da
- Melting point
- 149–150 °C
- logP
- 2.67Crippen estimate
- Polar surface area
- 88.7 Ų
- H-bond donors / acceptors
- 0 / 6
- Rotatable bonds
- 5
- Stereocentres
- Sin SMILES atom order
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
187235-37-6SMILES
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2InChIKey
ZLHZLMOSPGACSZ-NSHDSACASA-NInChI
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/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (6S)-
- 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (S)-
- (6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine
- (S)-PA 824
- Pretomanid
- (S)-6-[[4-(Trifluoromethoxy)benzyl]oxy]-6,7-dihydro-2-nitro-5H-imidazo[2,1-b][1,3]oxazine
- (S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
- (6S)-2-Nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Work with PA 824
Similar compounds
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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds