3-Bromo-acenaphtho[1,2-b]quinoxaline , CAS No.151447-45-9

CAS: 151447-45-9 Cat. No.: B668516 Molecular Weight: 333.2 EC Number: 683-457-4 PubChem CID: 787246

Synonyms

3-bromoacenaphtho[1,2-b]quinoxaline | 3-Bromo-acenaphtho[1,2-b]quinoxaline | 3-bromoacenaphthyleno[1,2-b]quinoxaline | Acenaphtho[1,2-b]quinoxaline, 3-bromo- | STK388551 | AKOS000733268 | SR-01000388222 | SR-01000388222-1

Storage

Room temperature

Specifications

Synonyms

3-bromoacenaphtho[1, 2-b]quinoxaline | 3-Bromo-acenaphtho[1, 2-b]quinoxaline | 3-bromoacenaphthyleno[1, 2-b]quinoxaline | Acenaphtho[1, 2-b]quinoxaline, 3-bromo- | STK388551 | AKOS000733268 | SR-01000388222 | SR-01000388222-1

Storage

Room temperature

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C3C4=C5C(=C(C=C4)Br)C=CC=C5C3=N2
• IUPAC Name: 3-bromoacenaphthyleno[1,2-b]quinoxaline
• InChIKey: HWGCZFYFWKIEAK-UHFFFAOYSA-N
• INCHI: 1S/C18H9BrN2/c19-13-9-8-12-16-10(13)4-3-5-11(16)17-18(12)21-15-7-2-1-6-14(15)20-17/h1-9H
• Isomeric SMILES: C1=CC=C2C(=C1)N=C3C4=C5C(=C(C=C4)Br)C=CC=C5C3=N2
• PubChem CID: 787246
• Molecular Weight: 333.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Naphthalenes Pyrazines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Naphthalene - Benzenoid - Pyrazine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (2 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 333.200 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 331.995 Da
• Monoisotopic Mass: 331.995 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 414.000
• 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