Keto-itraconazole

Base Information

• Chemical Name: Keto-itraconazole
• CAS No.: 112560-33-5
• Molecular Formula: C35H36 Cl2 N8 O5
• Molecular Weight: 719.62
• UNII: R12K4F9DN6
• Wikidata: Q27287639
• Mol file: 112560-33-5.mol

Synonyms:Keto-itraconazole;Keto Itraconazole;R12K4F9DN6;ketoitraconazole;112560-33-5;3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)phenyl)-2,4-dihydro-2-(1-methyl-2-oxopropyl)-, rel-;UNII-R12K4F9DN6;SCHEMBL10668839;KETO ITRACONAZOLE [WHO-DD];3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)phenyl)-2,4-dihydro-2-(1-methyl-2-oxopropyl)-, (2alpha,4alpha)-(+/-)-;Q27287639;3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-2-(1-METHYL-2-OXOPROPYL)-, (2.ALPHA.,4.ALPHA.)-(+/-)-

Chemical Property of Keto-itraconazole

Chemical Property:

• Melting Point: 151-154°C
• Refractive Index: 1.687
• Boiling Point: 875.9±75.0 °C(Predicted)
• PKA: 6.36±0.40(Predicted)
• PSA: 121.77000
• Density: 1.44±0.1 g/cm3(Predicted)
• LogP: 4.88630
• Storage Temp.: -20°C Freezer
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 718.2185717
• Heavy Atom Count: 50
• Complexity: 1200

Purity/Quality:

95% ^*data from raw suppliers

Keto itraconazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
• Isomeric SMILES: CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
• Uses: A new metabolite of Itraconazole.