BAY 2416964 - ≥98% , CAS No.2242464-44-2

CAS: 2242464-44-2 Cat. No.: B414313 Summenformel: C₁₈H₁₈ClN₅O₃ Molekulargewicht: 387.82

GRADE & PURITY ≥98%

Synonyms

4-​Pyridazinecarboxamid​e,6-​(4-​chlorophenyl)​-​2,​3-​dihydro-​N-​[(1S)​-​2-​hydroxy-​1-​methylethyl]​-​2-​(1-​methyl-​1H-​pyrazol-​4-​yl)​-​3-​oxo-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

4-​Pyridazinecarboxamid​e,6-​(4-​chlorophenyl)​-​2,​3-​dihydro-​N-​[(1S)​-​2-​hydroxy-​1-​methylethyl]​-​2-​(1-​methyl-​1H-​pyrazol-​4-​yl)​-​3-​oxo-

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

BAY 2416964 (compound 192) is a potent and orally active antagonist of aryl hydrocarbon receptor (AhR) with IC50 of 341 nM. BAY 2416964 has the potential in the treatment of solid tumors.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥98%

Produkteigenschaften

ALogP

1.55

hba_count

4

HBD-Zahl

2

Rotationsfähige Bindung

5

Namen und Kennungen

Pubchem Sid

504773205

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773205

Kanonisches Lächeln

CC(CO)NC(=O)C1=CC(=NN(C1=O)C2=CN(N=C2)C)C3=CC=C(C=C3)Cl

IUPAC Name

6-(4-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

InChIKey

YAGSZKAJPHGVOV-NSHDSACASA-N

INCHI

1S/C18H18ClN5O3/c1-11(10-25)21-17(26)15-7-16(12-3-5-13(19)6-4-12)22-24(18(15)27)14-8-20-23(2)9-14/h3-9,11,25H,10H2,1-2H3,(H,21,26)/t11-/m0/s1

Molekulargewicht

387.82

Reaxy-Rn

37833734

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37833734&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Chlorobenzenes N-acyl amines Vinylogous amides Heteroaromatic compounds Azoles Lactams Vinyl chlorides Hydrazones Chloroalkenes Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Halobenzene - Chlorobenzene - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Azole - Lactam - Carboxamide group - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Hydrazone - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 78 mg/mL (201.12 mM); Ethanol: 1.5 mg/mL (3.86 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 78
• DMSO (mM) Maximale Löslichkeit: 201.124232891548
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 387.800 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 387.11 Da
• Monoisotopic Mass: 387.11 Da
• Topological Polar Surface Area: 99.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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