Back to Search
Pa 824
CAS: 187235-37-6 | C14H12F3N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
187235-37-6
Molecular Formula:
C14H12F3N3O5
Molecular Mass:
359.26 g/mol
Names and Synonyms:
Pa 824
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
PA 824
(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
Identifiers:
SMILES:
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
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
Key Properties
Melting Point
149-150 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.26 g/mol | CAS Common Chemistry |
| 359.072905144 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1N=C2OCC(OCC3=CC=C(OC(F)(F)F)C=C3)CN2C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLHZLMOSPGACSZ-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | PA 824 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.65 Ų | RDKit |
| LogP | 2.667700000000001 | RDKit |
| Molar Refractivity | 76.07840000000002 | RDKit |
