Ale 0540 - ≥98% , CAS No.234779-34-1

CAS: 234779-34-1 Cat. No.: A1351387 PubChem CID: 2826530

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)NCCO)[N+](=O)[O-]
• IUPAC Name: 2-(2-hydroxyethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
• InChIKey: SURCGQGDUADKBL-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
• Isomeric SMILES: C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)NCCO)[N+](=O)[O-]
• Alternate CAS: 234779-34-1
• PubChem CID: 2826530
• MeSH Entry Terms: ALE 0540;ALE-0540;ALE0540

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Isoquinolones and derivatives Nitroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-nitronaphthalene - Isoquinolone - Nitroaromatic compound - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Alkanolamine - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic zwitterion - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 301.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 301.07 Da
• Monoisotopic Mass: 301.07 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 491.000
• 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