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

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

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: 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)
• SMILES isoméricas: 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
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e 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