Aripiprazole N,N-Dioxide - ≥95% , CAS No.573691-13-1

CAS: 573691-13-1 Cat. No.: A974795 Molecular Weight: 480.38 PubChem CID: 10217465

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CC[N+](CC3)(C4=C(C(=CC=C4)Cl)Cl)[O-])[O-]
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
• InChIKey: QMMBGUILKWQHOA-UHFFFAOYSA-N
• INCHI: 1S/C23H27Cl2N3O4/c24-19-4-3-5-21(23(19)25)28(31)13-11-27(30,12-14-28)10-1-2-15-32-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
• Isomeric SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CC[N+](CC3)(C4=C(C(=CC=C4)Cl)Cl)[O-])[O-]
• PubChem CID: 10217465
• Molecular Weight: 480.38

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 Dichlorobenzenes Phenol ethers Alkyl aryl ethers N-alkylpiperazines Aryl chlorides Trialkyl amine oxides Lactams Secondary carboxylic acid amides Trisubstituted amine oxides and derivatives Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Quinolone - Tetrahydroquinolone - Tetrahydroquinoline - Phenol ether - 1,2-dichlorobenzene - Alkyl aryl ether - Halobenzene - N-alkylpiperazine - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Trialkyl amine oxide - Secondary carboxylic acid amide - Lactam - Carboxamide group - Ether - Carboxylic acid derivative - Trisubstituted n-oxide - Azacycle - N-oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

• Molecular Weight: 480.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 479.138 Da
• Monoisotopic Mass: 479.138 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 647.000
• 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