WAY-353591 - ≥98% , CAS No.454427-09-9

CAS: 454427-09-9 Cat. No.: W418151 Summenformel: C₁₆H₁₂FN₃S Molekulargewicht: 297.3499832 PubChem CID: 2463592

GRADE & PURITY ≥98%

Synonyms

1-(4-Fluorophenyl)-3-(isoquinolin-5-yl)thiourea | 3-(4-fluorophenyl)-1-(isoquinolin-5-yl)thiourea

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Casein kinase 1d inhibitors

Specifications

Synonyme

1-(4-Fluorophenyl)-3-(isoquinolin-5-yl)thiourea | 3-(4-fluorophenyl)-1-(isoquinolin-5-yl)thiourea

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

• ALogP: 4.33
• HBD-Zahl: 2
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 488192127
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192127
• Kanonisches Lächeln: C1=CC2=C(C=CN=C2)C(=C1)NC(=S)NC3=CC=C(C=C3)F
• IUPAC Name: 1-(4-fluorophenyl)-3-isoquinolin-5-ylthiourea
• InChIKey: HDBUBFKXJLAWQX-UHFFFAOYSA-N
• INCHI: 1S/C16H12FN3S/c17-12-4-6-13(7-5-12)19-16(21)20-15-3-1-2-11-10-18-9-8-14(11)15/h1-10H,(H2,19,20,21)
• Isomere SMILES: C1=CC2=C(C=CN=C2)C(=C1)NC(=S)NC3=CC=C(C=C3)F
• PubChem CID: 2463592
• Molekulargewicht: 297.3499832

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: N-phenylthioureas Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - N-phenylthiourea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Thiourea - Azacycle - Organofluoride - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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

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

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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

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BLM Tchem Bloom syndrome protein (4248 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Plasmodium falciparum (966862 Activities)

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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 297.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 297.074 Da
• Monoisotopic Mass: 297.074 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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

Häufig gestellte Fragen

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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 454427-09-9, the molecular formula is C16H12FN3S, and the molecular weight is 297.3499832 g/mol. InChIKey HDBUBFKXJLAWQX-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.