Aripiprazole 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 Molecular Weight: 660.71 EC Number: 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

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

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 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Action Type

PARTIAL AGONIST

Mechanism of action

Serotonin 1a (5-HT1a) receptor partial agonist

Purity

≥97%

Product Properties

• ALogP: 10

Names and Identifiers

• Pubchem Sid: 504770941
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770941
• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
• Molecular Weight: 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
    • 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 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
• 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: Chloroform (Slightly), Methanol (Slightly, Sonicated)
• Melt Point(°C): 83 - 84°C
• Molecular Weight: 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