Pretomanid

Base Information

• Chemical Name: Pretomanid
• CAS No.: 187235-37-6
• Molecular Formula: C14H12F3N3O5
• Molecular Weight: 359.2574
• Hs Code.: 2934999090
• UNII: 2XOI31YC4N
• DSSTox Substance ID: DTXSID8041163
• Nikkaji Number: J1.347.768J
• Wikipedia: Pretomanid
• Wikidata: Q7118312
• NCI Thesaurus Code: C166606
• RXCUI: 2198359
• Metabolomics Workbench ID: 149408
• ChEMBL ID: CHEMBL227875
• Mol file: 187235-37-6.mol

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

Chemical Property of Pretomanid

Chemical Property:

• Vapor Pressure: 1E-08mmHg at 25°C
• Melting Point: 149-150℃
• Refractive Index: 1.588
• Boiling Point: 462.3 °C at 760 mmHg
• PKA: -0.67±0.40(Predicted)
• Flash Point: 233.4 °C
• PSA: 91.33000
• Density: 1.58 g/cm³
• LogP: 3.19090
• Storage Temp.: -20°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 359.07290498
• Heavy Atom Count: 25
• Complexity: 468

Purity/Quality:

98%,99%, ^*data from raw suppliers

(S)-PA824(Pretomanid) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Drug Classes: Antituberculosis Agents
• Canonical SMILES: C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F
• Isomeric SMILES: C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F
• Recent ClinicalTrials: Pretomanid in Adults With Hepatic Impairment
• Uses: A novel anti-tuberculosis drug.