ST50261711 , CAS No.297157-87-0

CAS: 297157-87-0 Cat. No.: S1292666 Formule: C₂₂H₂₀BrNO₄ Poids moléculaire: 442.3 Numéro CE: 687-076-4 PubChem CID: 2891534

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Sourires canoniques

COC1=CC(=CC(=C1OC)OC)C2CC(=O)NC3=C2C=C(C4=CC=CC=C43)Br

IUPAC Name

6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

InChIKey

KPOXOTVERMGJQS-UHFFFAOYSA-N

INCHI

1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25)

Isomères SMILES

COC1=CC(=CC(=C1OC)OC)C2CC(=O)NC3=C2C=C(C4=CC=CC=C43)Br

WGK Allemagne

3

PubChem CID

2891534

Poids moléculaire

442.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Hydroquinolones Naphthalenes Hydroquinolines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aryl bromides Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Naphthalene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with 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

Propriétés chimiques et physiques

• Poids moléculaire: 442.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 441.058 Da
• Monoisotopic Mass: 441.058 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 547.000
• 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

Foire aux questions

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 297157-87-0, the molecular formula is C22H20BrNO4, and the molecular weight is 442.3 g/mol. InChIKey KPOXOTVERMGJQS-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.