WAY-298592 - ≥98% , CAS No.177028-90-9

CAS: 177028-90-9 Cat. No.: W416788 Summenformel: C₂₀H₁₄N₂O₃ Molekulargewicht: 330.34 PubChem CID: 2835002

GRADE & PURITY ≥98%

Synonyms

2-Amino-5-oxo-4-(p-tolyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

acetyl cholinesterase inhibitor ; antibacterial and fungicidal activity;

Specifications

Synonyme

2-Amino-5-oxo-4-(p-tolyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

Spezifikationen & Reinheit

≥98%

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

3.082

HBD-Zahl

1

Rotationsfähige Bindung

1

Namen und Kennungen

Pubchem Sid

504762229

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762229

Kanonisches Lächeln

CC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N

IUPAC Name

2-amino-4-(4-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

InChIKey

VRDLSXTUIVLTTD-UHFFFAOYSA-N

INCHI

1S/C20H14N2O3/c1-11-6-8-12(9-7-11)16-14(10-21)19(22)25-18-13-4-2-3-5-15(13)24-20(23)17(16)18/h2-9,16H,22H2,1H3

Isomere SMILES

CC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N

PubChem CID

2835002

Molekulargewicht

330.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: 1-benzopyrans Toluenes Pyranones and derivatives Vinylogous esters Heteroaromatic compounds Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Benzopyran - 1-benzopyran - Pyranone - Toluene - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous ester - Ketene acetal or derivatives - Lactone - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• 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

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 330.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 330.1 Da
• Monoisotopic Mass: 330.1 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 691.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1