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

CAS: 67914-61-8 Cat. No.: D344172 Fórmula: C₂₄H₂₆Cl₂N₄O₃ Peso molecular: 489.39 Número CE: 267-745-3

GRAU & PUREZA ≥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

Especificações

Sinónimos

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

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504767247

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767247

Sorrisos canónicos

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

SMILES isoméricas

C1CN(CCN1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

Número UN

2811

Grupo de embalagem

III

Peso molecular

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
• Descrição: 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

Alvos associados (não humanos)

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Candida albicans (78123 Activities)

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Nakaseomyces glabratus (9108 Activities)

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Leishmania tropica (461 Activities)

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Aspergillus terreus (892 Activities)

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Sporobolomyces salmonicolor (103 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly, Sonicated)
• Ponto de fusão (°C): 166-169° C
• Peso molecular: 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