ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate - ≥95% , CAS No.726153-48-6

CAS: 726153-48-6 Cat. No.: E1037720 Peso molecular: 259.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(C(=NC2=CC=CC=C2N1)N)C(=O)OCC
• IUPAC Name: ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
• InChIKey: QLGNTUAPLIKPML-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O2/c1-3-9-12(14(18)19-4-2)13(15)17-11-8-6-5-7-10(11)16-9/h5-8,16H,3-4H2,1-2H3,(H2,15,17)
• Peso molecular: 259.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Secondary alkylarylamines 1,4-diazepines Imidolactams Benzenoids Vinylogous amides Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Enamines Carboxamidines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Secondary aliphatic/aromatic amine - Benzenoid - Imidolactam - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Carboxylic acid amidine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Enamine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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: 259.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 259.132 Da
• Monoisotopic Mass: 259.132 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 415.000
• 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