Aripiprazol lauroxil - ≥97% , Serotonin 1a (5-HT1a) receptor partial agonist, CAS No.1259305-29-7, Serotonin 1a (5-HT1a) receptor partial agonist

CAS: 1259305-29-7 Cat. No.: A173068 Fórmula: C₃₆H₅₁Cl₂N₃O₄ Peso molecular: 660.71 Número EC: 826-270-7

GRADE & PURITY ≥97%

Synonyms

Aripiprazole lauroxil (USAN) | Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester | DTXSID60154997 | HY-108751 | Q25323757 | DTXCID5077488 | Aripiprazol- Lauroxil | aripiprazole-lauroxil |

Storage

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Specifications

Sinónimos

Aripiprazole lauroxil (USAN) | Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester | DTXSID60154997 | HY-108751 | Q25323757 | DTXCID5077488 | Aripiprazol- Lauroxil | aripiprazole-lauroxil |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C,cargado con argón

Enviado en

Hielo húmedo

Tipo de acción

PARTIAL AGONIST

Mecanismo de acción

Serotonin 1a (5-HT1a) receptor partial agonist

Pureza

≥97%

Propiedades del producto

ALogP

10

Nombres e identificadores

Pubchem Sid

504770941

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770941

Sonrisas canónicas

CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

IUPAC Name

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate

InChIKey

DDINXHAORAAYAD-UHFFFAOYSA-N

INCHI

1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

Isómeros SMILES

CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

Peso molecular

660.71

Reaxy-Rn

22857747

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22857747&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Hydroquinolones Hydroquinolines Aniline and substituted anilines Dialkylarylamines Dichlorobenzenes N-alkylpiperazines Fatty acid esters Alkyl aryl ethers Aryl chlorides Tertiary carboxylic acid amides Amino acids and derivatives Carboxylic acid esters Lactams Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Tertiary aliphatic/aromatic amine - 1,2-dichlorobenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Fatty acid ester - N-alkylpiperazine - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Lactam - Ether - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Methanol (Slightly, Sonicated)
• Punto de fusión (°C): 83 - 84°C
• Peso molecular: 660.700 g/mol
• XLogP3: 10.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 20
• Exact Mass: 659.326 Da
• Monoisotopic Mass: 659.326 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 858.000
• 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