Desmethyl cariprazine - ≥97% , CAS No.839712-15-1

CAS: 839712-15-1 Cat. No.: D646513 Formule: C₂₀H₃₀Cl₂N₄O Poids moléculaire: 413.38 PubChem CID: 11338928

GRADE & PURITY ≥97%

Synonyms

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea | Dcar | SCHEMBL3406924 | UNII-286RCD7025 | HY-100656 | MS-27144 | SCHEMBL3406923 | Q27254272 | Desmethyl cariprazine | 286RCD7025 | Urea, N-(trans-4-(2-(4-(2,3-dichlorophenyl)-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Desmethyl cariprazine is an active metabolite of Cariprazine Cariprazine, an antipsychotic agent candidate, exhibits high affinity for the D3 (K i =0.085 nM) and D2 (0.49 nM) receptors, and moderate affinity for the 5-HT1A receptor (2.6 nM) .

Form:Solid

IC50& Target:D|3|Receptor|0.085 nM (Ki)|D|2|Receptor|0.49 nM (Ki)|5-HT|1A|Receptor|2.6 nM (Ki)

Specifications

Synonymes

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea | Dcar | SCHEMBL3406924 | UNII-286RCD7025 | HY-100656 | MS-27144 | SCHEMBL3406923 | Q27254272 | Desmethyl cariprazine | 286RCD7025 | Urea, N-(trans-4-(2-(4-(2,3-dichlorophenyl)-1

Spécifications et pureté

≥97%

Mécanismes biochimiques et physiologiques

Desmethyl cariprazine is an active metabolite of Cariprazine. Cariprazine, an antipsychotic agent candidate, exhibits high affinity for the D3 (K i =0.085 nM) and D2 (0.49 nM) receptors, and moderate affinity for the 5-HT1A receptor (2.6 nM).

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.

Type d'action

MODULATOR

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CNC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
• IUPAC Name: 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea
• InChIKey: WMQLLTKSISGWHQ-UHFFFAOYSA-N
• INCHI: 1S/C20H30Cl2N4O/c1-23-20(27)24-16-7-5-15(6-8-16)9-10-25-11-13-26(14-12-25)18-4-2-3-17(21)19(18)22/h2-4,15-16H,5-14H2,1H3,(H2,23,24,27)
• Isomères SMILES: CNC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
• CAS alternatif: 839712-15-1
• PubChem CID: 11338928
• Poids moléculaire: 413.38

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 Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Aryl chlorides Ureas Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 1,2-dichlorobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxide - Organochloride - Organohalogen compound - Organonitrogen compound - Amine - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 5 mg/mL (12.10 mM; ultrasonic and warming and heat to 80°C)
• Poids moléculaire: 413.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 412.18 Da
• Monoisotopic Mass: 412.18 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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