Deacetyl Ketoconazole - ≥98% , CAS No.67914-61-8

CAS: 67914-61-8 Cat. No.: D344172 Formule: C₂₄H₂₆Cl₂N₄O₃ Poids moléculaire: 489.39 Numéro CE: 267-745-3

GRADE & PURITY ≥98%

Synonyms

KETOCONAZOLE IMPURITY D [EP IMPURITY] | A1-01723 | AS-6141 | 1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl) piperazine | Ketoconazole Imp. D (EP); 1-[4-[[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

KETOCONAZOLE IMPURITY D [EP IMPURITY] | A1-01723 | AS-6141 | 1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl) piperazine | Ketoconazole Imp. D (EP); 1-[4-[[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504767247
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767247
• Sourires canoniques: C1CN(CCN1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
• IUPAC Name: 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
• InChIKey: LOUXSEJZCPKWAX-URXFXBBRSA-N
• INCHI: 1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2/t21-,24-/m0/s1
• Isomères SMILES: C1CN(CCN1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
• Numéro ONU: 2811
• Groupe d'emballage: III
• Poids moléculaire: 489.39
• Reaxy-Rn: 596620
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=596620&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Dichlorobenzenes Alkyl aryl ethers Ketals Aryl chlorides N-substituted imidazoles 1,3-dioxolanes Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 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 - N-substituted imidazole - Heteroaromatic compound - Azole - Meta-dioxolane - Imidazole - Tertiary amine - Oxacycle - Secondary amine - Acetal - Secondary aliphatic amine - Ether - Azacycle - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Organochloride - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly, Sonicated)
• Point de fusion (°C): 166-169° C
• Poids moléculaire: 489.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 488.138 Da
• Monoisotopic Mass: 488.138 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 621.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1