LP-922761 - ≥98%(HPLC) , CAS No.1454808-95-7

CAS: 1454808-95-7 Cat. No.: L287650 分子式: C₂₁H₂₆N₆O₃ 分子量: 410.47

GRADE & PURITY ≥98%(HPLC)

Synonyms

tert-Butyl (2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

tert-Butyl (2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Potent AAK1 inhibitor (IC50values are 4.8 and 7.6 nM in enzyme and cell assays, respectively). Exhibits some selectivity for AAK1 over BIKE, and exhibits no significant activity at opioid, adrenergic α2or GABAAreceptors. Orally bioavailable. Peripherally

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(HPLC)

名前と識別子

• カノニカル・スマイル: CC(C)(C)OC(=O)N(C)CCNC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)N)C=C1
• IUPAC Name: tert-butyl N-[2-[[3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-N-methylcarbamate
• InChIKey: YNQNYIHMAZLJAV-UHFFFAOYSA-N
• INCHI: 1S/C21H26N6O3/c1-21(2,3)30-20(29)26(4)12-11-23-17-9-10-18-24-13-16(27(18)25-17)14-5-7-15(8-6-14)19(22)28/h5-10,13H,11-12H2,1-4H3,(H2,22,28)(H,23,25)
• 異性体SMILES: CC(C)(C)OC(=O)N(C)CCNC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)N)C=C1
• 分子量: 410.47
• Reaxy-Rn: 24089551
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24089551&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzamides Benzoyl derivatives Aminopyridazines N-substituted imidazoles Imidolactams Heteroaromatic compounds Carbamate esters Primary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Benzamide - Benzoic acid or derivatives - Benzoyl - Aminopyridazine - Imidolactam - Benzenoid - Pyridazine - Monocyclic benzene moiety - N-substituted imidazole - Heteroaromatic compound - Carbamic acid ester - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 20.52, Max Conc. mM: 50
• 分子量: 410.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 410.207 Da
• Monoisotopic Mass: 410.207 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 602.000
• 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

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. 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 1454808-95-7, the molecular formula is C21H26N6O3, and the molecular weight is 410.47 g/mol. InChIKey YNQNYIHMAZLJAV-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.