106461-41-0

Basic information

• Product Name: 2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE
• Synonyms: Itraconazole Hydroxy Isobutyltriazolone IMpurity;1-(sec-butyl)-4-(2-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one;1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one;2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-;2-sec-butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2h-1,2,4-triazol-3(4h)-one;2,4-Dihydro-4-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]-2-(1-Methylpropyl)-3;2,4-Dihydro-4-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]-2-(1-Methylpropyl)-3h-1,2,4-Triazol-3-One;Dhmt
• CAS NO: 106461-41-0
• Molecular Formula: C₂₂H₂₇N₅O₂
• Molecular Weight: 393.48
• EINECS: 434-820-9
• Product Categories: Intermediates & Fine Chemicals;Pharmaceuticals
• Mol File: 106461-41-0.mol
• Article Data: 5

Chemical Properties

• Melting Point: 177-179°C
• Boiling Point: 587.9 °C at 760 mmHg
• Flash Point: 309.4 °C
• Appearance: /
• Density: 1.25 g/cm³
• Vapor Pressure: 2.03E-14mmHg at 25°C
• Refractive Index: 1.647
• Storage Temp.: -20°C Freezer
• Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• PKA: 12.18±0.30(Predicted)
• CAS DataBase Reference: 2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE(106461-41-0)
• EPA Substance Registry System: 2,4-DIHYDRO-4-[(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)PHENYL]-2-(1-METHYLPROPYL)-3H-1,2,4-TRIAZOLE-3-ONE(106461-41-0)

Safety Data

• Hazard Codes: Xn:Harmful;;
• Statements: R48/22:Harmful: danger of serious damage to health by prolonged exposure if swallowed.; R50/53:Very toxic to aquatic orga
• Safety Statements: S2:Keep out of the reach of children.; S22:Do not breathe dust.; S36:Wear suitable protective clothing.; S6
• Hazardous Substances Data: 106461-41-0(Hazardous Substances Data)

Usage

Chemical Properties

Light Grey Powder

Uses

Different sources of media describe the Uses of 106461-41-0 differently. You can refer to the following data:
1. An intermediate in the synthesis of Itraconazole
2. An intermediate in the synthesis of Itraconazole.

InChI:InChI=1/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3

Upstream product

• 939027-86-8 N'-sec-butylformohydrazide 
• 184177-81-9 phenyl N-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)carbamate 
• 74852-61-2 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine 
• 100-00-5 4-chlorobenzonitrile 
• 38212-30-5 4-(4-methoxyphenyl)piperazine 
• 74853-07-9 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one 
• 59541-76-3 butan-2-one formylhydrazone 
• 74853-06-8 phenyl (4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)carbamate 
• 74852-62-3 4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine 
• 252964-68-4 2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one 

Downstream Products

• 252964-65-1 (2S,4R)-itraconazole 

Relevant articles and documents

Preparation method for intermediate compound of itraconazole

The invention provides a preparation method for an intermediate compound of itraconazole. Specifically, the invention provides a preparation method of a compound shown as formula 2. The method includes the steps of: in an inert solvent, reacting a compound shown as formula 3 with a compound shown as formula 4 to obtain a compound shown as formula 2. The method can complete cyclization and butylation reaction in one step without protective group protection, and has high yield and good atomic economy.

ITRACONAZOLE ANALOGUES AND METHODS OF USE THEREOF

Disclosed herein are analogues of itraconazole that are both angiogenesis and hedgehog signaling pathway inhibitors. The compounds are expected to be useful in the treatment of cancer, particularly cancers that are dependent upon the hedgehog signaling pathway such as basal cell carcinoma and medulloblastoma.

CHIRALLY PURE ISOMERS OF ITRACONAZOLE AND INHIBITORS OF LANOSTEROL 14A- DEMETHYLASE FOR USE AS ANGIOGENESIS INHIBITORS

Described herein are methods of inhibiting angiogenesis, and treating or preventing a disease or disorder (or symptoms thereof) associated with angiogenesis, wherein an anti-angiogenesis compound is administered to a subject.