WAY-358871 - ≥95% , CAS No.328108-09-4

CAS: 328108-09-4 Cat. No.: W417513 Formula: C₁₁H₉FN₄O₃ Peso molecolare: 264.21 PubChem CID: 2317506

GRADE & PURITY ≥95%

Synonyms

Methyl 5-(4-fluorobenzamido)-1H-1,2,4-triazole-3-carboxylate | HMS2708O24 | 3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylic acid methyl ester | Thrombin inhibitor 5 | Z56784500 | MS-23723 | methyl 3-[(4-fluorophenyl)carbonylamino]-1H-1,2,4-triaz

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

inhibitors of thrombin

Specifications

Sinonimi

Methyl 5-(4-fluorobenzamido)-1H-1,2,4-triazole-3-carboxylate | HMS2708O24 | 3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylic acid methyl ester | Thrombin inhibitor 5 | Z56784500 | MS-23723 | methyl 3-[(4-fluorophenyl)carbonylamino]-1H-1,2,4-triaz

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Proprietà del prodotto

• ALogP: 1.078
• Conteggio HBD: 2
• Legame rotabile: 4

Nomi e identificatori

• Pubchem Sid: 504760713
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760713
• Sorrisi canonici: COC(=O)C1=NC(=NN1)NC(=O)C2=CC=C(C=C2)F
• IUPAC Name: methyl 3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
• InChIKey: CYAQTWKBNHAHHY-UHFFFAOYSA-N
• INCHI: 1S/C11H9FN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
• Isomeri SMILES: COC(=O)C1=NC(=NN1)NC(=O)C2=CC=C(C=C2)F
• PubChem CID: 2317506
• Peso molecolare: 264.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Triazoles Heteroaromatic compounds Methyl esters Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Methyl ester - 1,2,4-triazole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

Obiettivi associati (umani)

F2 Tclin Prothrombin (1 Activities)

Discover Target: F2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F12 Tchem Coagulation factor XII (1450 Activities)

Discover Target: F12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 264.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 264.066 Da
• Monoisotopic Mass: 264.066 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 347.000
• 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

Domande frequenti

How should this product be stored?

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

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 328108-09-4, the molecular formula is C11H9FN4O3, and the molecular weight is 264.21 g/mol. InChIKey CYAQTWKBNHAHHY-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.