Hydroxy itraconazole(R-63373) - ≥97% , CAS No.112559-91-8

CAS: 112559-91-8 Cat. No.: H352313 Molecular Weight: 721.63

GRADE & PURITY ≥97%

Synonyms

A894570 | 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-(2-hydroxy-1-methylpropyl)-3H-1,2,4-triazol-3-one | Hydroxyitraconazole | BCP08597 | R 63373 | Hydroxy Itra

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Hydroxy Itraconazole is a metabolite of itraconazole , an antimycotic compound structurally related to ketoconazole .

Specifications

Synonyms

A894570 | 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-(2-hydroxy-1-methylpropyl)-3H-1, 2, 4-triazol-3-one | Hydroxyitraconazole | BCP08597 | R 63373 | Hydroxy Itra

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(C)O)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
• IUPAC Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• InChIKey: ISJVOEOJQLKSJU-UHFFFAOYSA-N
• INCHI: 1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3
• Isomeric SMILES: CC(C(C)O)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
• Molecular Weight: 721.63
• Reaxy-Rn: 9680147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9680147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Phenyl-1,2,4-triazoles Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dichlorobenzenes Dialkylarylamines Alkyl aryl ethers Ketals Aryl chlorides 1,3-dioxolanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phenyltriazole - Phenyl-1,2,4-triazole - Aminophenyl ether - 1,3-dichlorobenzene - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Halobenzene - Ketal - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,2,4-triazole - Triazole - Meta-dioxolane - Heteroaromatic compound - Azole - Tertiary amine - Secondary alcohol - Azacycle - Oxacycle - Acetal - Ether - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in chloroform, methanol, and dichloromethane.
• Refractive Index: n20D1.69 (Predicted)
• Boil Point(°C): 884.69° C at 760 mmHg (Predicted)
• Melt Point(°C): 91-96° C
• Molecular Weight: 721.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 720.234 Da
• Monoisotopic Mass: 720.234 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1