Aripiprazole monohydrate , CAS No.851220-85-4

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

AGONIST

名前と識別子

カノニカル・スマイル

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

異性体SMILES

C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl.O

代替CAS番号

851220-85-4

PubChem CID

11408688

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

XLogP3