Clothixamide , CAS No.4177-58-6

CAS: 4177-58-6 Cat. No.: C1228889 PubChem CID: 20495

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。

名前と識別子

• カノニカル・スマイル: CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
• IUPAC Name: 3-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-N-methylpropanamide
• InChIKey: WXFFTUKVTRHPLQ-UHFFFAOYSA-N
• INCHI: 1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)
• 異性体SMILES: CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
• 代替CAS番号: 4177-58-6
• PubChem CID: 20495

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers Beta amino acids and derivatives N-alkylpiperazines Benzenoids Aryl chlorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Beta amino acid or derivatives - Diarylthioether - Aryl thioether - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Azacycle - Thioether - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• 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: 442.000 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 441.164 Da
• Monoisotopic Mass: 441.164 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 607.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• 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 4177-58-6. InChIKey WXFFTUKVTRHPLQ-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.