Milenperone , CAS No.59831-64-0

CAS: 59831-64-0 Cat. No.: M333443 分子式: C₂₂H₂₃ClFN₃O₂ 分子量: 415.89

Synonyms

UNII-9GC5JKP4BD | DBESQBZOXMCXPV-UHFFFAOYSA-N | 5-chloro-1-(3-(4-(4-fluorobenzoyl)piperidin-1-yl)propyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one | D02628 | Milenperona [INN-Spanish] | Milenperonum [INN-Latin] | EINECS 261-947-5 | Milenperone [USAN:INN:BAN]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

UNII-9GC5JKP4BD | DBESQBZOXMCXPV-UHFFFAOYSA-N | 5-chloro-1-(3-(4-(4-fluorobenzoyl)piperidin-1-yl)propyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one | D02628 | Milenperona [INN-Spanish] | Milenperonum [INN-Latin] | EINECS 261-947-5 | Milenperone [USAN:INN:BAN]

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

ANTAGONIST

名前と識別子

カノニカル・スマイル

C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=C(C=C(C=C4)Cl)NC3=O

IUPAC Name

6-chloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

InChIKey

DBESQBZOXMCXPV-UHFFFAOYSA-N

INCHI

1S/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)

異性体SMILES

C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=C(C=C(C=C4)Cl)NC3=O

分子量

415.89

Reaxy-Rn

901964

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=901964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzimidazoles Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides N-substituted imidazoles Gamma-amino ketones Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzimidazole - Benzoyl - Aryl alkyl ketone - Halobenzene - Fluorobenzene - N-substituted imidazole - Aryl chloride - Gamma-aminoketone - Aryl fluoride - Aryl halide - Piperidine - Monocyclic benzene moiety - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Urea - Tertiary amine - Azacycle - Organoheterocyclic compound - Organofluoride - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 415.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 415.146 Da
• Monoisotopic Mass: 415.146 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 591.000
• 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

よくある質問

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 59831-64-0, the molecular formula is C22H23ClFN3O2, and the molecular weight is 415.89 g/mol. InChIKey DBESQBZOXMCXPV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.