3-AQC - ≥98% , CAS No.201216-42-4

CAS: 201216-42-4 Cat. No.: A287758 분자식: C₂₀H₂₁N₅O₄ 분자량: 395.42 PubChem CID: 11567402

등급 & 순도 ≥98%

Synonyms

3-(4-Allylpiperazin-1-yl)-2-quinoxalinecarbonitrile maleate | 3-(4-allylpiperazin-1-yl)quinoxaline-2-carbonitrile fumarate

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

사양

동의어

3-(4-Allylpiperazin-1-yl)-2-quinoxalinecarbonitrile maleate | 3-(4-allylpiperazin-1-yl)quinoxaline-2-carbonitrile fumarate

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

A competitive 5-HT3antagonist, almost 100 times more potent than tropisetron, but with widely differing activity in various tissues.

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

순수함

≥98%

이름과 식별자

Pubchem Sid

504766556

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766556

정식 스마일

C=CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C#N.C(=CC(=O)O)C(=O)O

IUPAC Name

(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile

InChIKey

UHLVYEOCPBNJNA-BTJKTKAUSA-N

INCHI

1S/C16H17N5.C4H4O4/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16;5-3(6)1-2-4(7)8/h2-6H,1,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

이성체 SMILES

C=CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C#N.C(=C\C(=O)O)\C(=O)O

PubChem CID

11567402

분자량

395.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Quinoxalines Dialkylarylamines Aminopyrazines N-alkylpiperazines Unsaturated fatty acids Imidolactams Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Trialkylamines Nitriles Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: N-arylpiperazine - Quinoxaline - Dialkylarylamine - Aminopyrazine - N-alkylpiperazine - Dicarboxylic acid or derivatives - Pyrazine - Unsaturated fatty acid - Benzenoid - Imidolactam - Fatty acid - Fatty acyl - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Amine - Cyanide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 39.54, Max Conc. mM: 100
• 분자량: 395.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 395.159 Da
• Monoisotopic Mass: 395.159 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 201216-42-4, the molecular formula is C20H21N5O4, and the molecular weight is 395.42 g/mol. InChIKey UHLVYEOCPBNJNA-BTJKTKAUSA-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.