Bamaquimast - ≥98% , CAS No.135779-82-7

CAS: 135779-82-7 Cat. No.: B696213 PubChem CID: 184838

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCN1C2=CC=CC=C2N=C(C1=O)CCCOC(=O)NC
• IUPAC Name: 3-(3-oxo-4-propylquinoxalin-2-yl)propyl N-methylcarbamate
• InChIKey: HNQSZPBGDAJIJO-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21)
• Isómeros SMILES: CCCN1C2=CC=CC=C2N=C(C1=O)CCCOC(=O)NC
• CAS alternativo: 135779-82-7
• PubChem CID: 184838

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrazines Benzenoids Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Pyrazine - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Lactam - Carbonic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 303.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 303.158 Da
• Monoisotopic Mass: 303.158 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 436.000
• 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