MK-8745 - ≥98% , CAS No.885325-71-3

CAS: 885325-71-3 Cat. No.: M333437 Formula: C₂₀H₁₉ClFN₅OS Molecular Weight: 431.91

GRADE & PURITY ≥98%

Synonyms

(3-Chloro-2-fluorophenyl)[4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-1-piperazinyl]-methanone | 1-(3-Chloro-2-fluorobenzoyl)-4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-piperazine | 6-[[4-(3-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-(thiazol-2-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(3-Chloro-2-fluorophenyl)[4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-1-piperazinyl]-methanone | 1-(3-Chloro-2-fluorobenzoyl)-4-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-piperazine | 6-[[4-(3-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-(thiazol-2-yl

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

504766641

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766641

Canonical Smiles

C1CN(CCN1CC2=NC(=CC=C2)NC3=NC=CS3)C(=O)C4=C(C(=CC=C4)Cl)F

IUPAC Name

(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]piperazin-1-yl]methanone

InChIKey

YCRFPWKUUNKNDN-UHFFFAOYSA-N

INCHI

1S/C20H19ClFN5OS/c21-16-5-2-4-15(18(16)22)19(28)27-10-8-26(9-11-27)13-14-3-1-6-17(24-14)25-20-23-7-12-29-20/h1-7,12H,8-11,13H2,(H,23,24,25)

Isomeric SMILES

C1CN(CCN1CC2=NC(=CC=C2)NC3=NC=CS3)C(=O)C4=C(C(=CC=C4)Cl)F

Molecular Weight

431.91

Reaxy-Rn

11333421

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11333421&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives 6-substituted-2-pyridinylmethylamines Benzamides Benzoyl derivatives Aminopyridines and derivatives Aralkylamines Chlorobenzenes N-alkylpiperazines Fluorobenzenes 2-amino-1,3-thiazoles Aryl chlorides Aryl fluorides Imidolactams Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organochlorides Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 6-substituted-2-pyridinylmethylamine - Benzamide - 2-pyridylmethylamine - Benzoyl - Halobenzene - Fluorobenzene - Aminopyridine - N-alkylpiperazine - Chlorobenzene - Aralkylamine - Imidolactam - Piperazine - 1,4-diazinane - Pyridine - Aryl chloride - 1,3-thiazol-2-amine - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous halide - Thiazole - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organochloride - Organic nitrogen compound - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 238.52° C (Predicted)
• Molecular Weight: 431.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 431.098 Da
• Monoisotopic Mass: 431.098 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 553.000
• 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

Frequently Asked Questions

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. 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 885325-71-3, the molecular formula is C20H19ClFN5OS, and the molecular weight is 431.91 g/mol. InChIKey YCRFPWKUUNKNDN-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.