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Molecule
Pa 824
CAS: 187235-37-6 · C14H12F3N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 187235-37-6
- Molecular Formula
- C14H12F3N3O5
- Molecular Mass
- 359.26 g/mol
Identifiers
CAS Registry Number
187235-37-6
SMILES
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChI Key
ZLHZLMOSPGACSZ-NSHDSACASA-N
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
Names and Synonyms
- Pa 824 Common Name
- 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (6S)- Synonym
- 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (S)- Synonym
- (6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine Synonym
- PA 824 Synonym
- (S)-PA 824 Synonym
- Pretomanid Synonym
- (S)-6-[[4-(Trifluoromethoxy)benzyl]oxy]-6,7-dihydro-2-nitro-5H-imidazo[2,1-b][1,3]oxazine Synonym
- (S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine Synonym
- (6S)-2-Nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.26 g/mol | CAS Common Chemistry |
| 360.268 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.65 Ų | RDKit |
| 90.02 Ų | chempirical lib | |
| LogP | 2.667700000000001 | RDKit |
| 2.6677 | RDKit | |
| Molar Refractivity | 76.07840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 359.072905144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 359.26 g/mol. Edit any field — others recompute live.
