ER-34122 , CAS No.179325-62-3

CAS: 179325-62-3 Cat. No.: E941335 分子式: C₂₇H₂₆ClN₃O₅ 分子量: 508.000

Storage

Room temperature

Specifications

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: COC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)OC)C(C4=CC(=C(C=C4)Cl)C(=O)N)(OC)OC
• IUPAC Name: 5-[[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-dimethoxymethyl]-2-chlorobenzamide
• InChIKey: USJVSASRKOHVHQ-UHFFFAOYSA-N
• INCHI: 1S/C27H26ClN3O5/c1-33-20-10-5-17(6-11-20)24-16-25(30-31(24)19-8-12-21(34-2)13-9-19)27(35-3,36-4)18-7-14-23(28)22(15-18)26(29)32/h5-16H,1-4H3,(H2,29,32)
• 分子量: 508.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: 2-halobenzoic acids and derivatives Methoxyanilines Benzylethers Benzamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Ketals Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzylether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Ketal - Alkyl aryl ether - Halobenzene - Chlorobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous halide - Primary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Acetal - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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: 508.000 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 507.156 Da
• Monoisotopic Mass: 507.156 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 710.000
• 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 room temperature.

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

The CAS Number is 179325-62-3, the molecular formula is C27H26ClN3O5, and the molecular weight is 508.000 g/mol. InChIKey USJVSASRKOHVHQ-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.