Aripiprazole monohydrate , CAS No.851220-85-4

CAS: 851220-85-4 Cat. No.: A1002882 EG-Nummer: 685-520-1 PubChem CID: 11408688

Storage

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Specifications

Storage

Store at -20°C

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Aktionsart

AGONIST

Namen und Kennungen

• Kanonisches Lächeln: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl.O
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrate
• InChIKey: UXQBDXJXIVDBTF-UHFFFAOYSA-N
• INCHI: 1S/C23H27Cl2N3O2.H2O/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);1H2
• Isomere SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl.O
• Alternative CAS-Nummer: 851220-85-4
• PubChem CID: 11408688

Taxonomic Classification

Taxonomy Tree

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

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 466.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 465.159 Da
• Monoisotopic Mass: 465.159 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 559.000
• 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: 2

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