ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate - ≥95% , CAS No.726154-63-8

CAS: 726154-63-8 Cat. No.: E1000038 Peso molecular: 245.280 Número EC: 964-794-9

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: CCOC(=O)C1=C(NC2=CC=CC=C2N=C1N)C
• IUPAC Name: ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
• InChIKey: GPILVEXLISFHOO-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O2/c1-3-18-13(17)11-8(2)15-9-6-4-5-7-10(9)16-12(11)14/h4-7,15H,3H2,1-2H3,(H2,14,16)
• Peso molecular: 245.280

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: 1,4-diazepines Imidolactams Benzenoids Vinylogous amides Enoate esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Enamines Carboxamidines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Imidolactam - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Amine - 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: 245.280 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.116 Da
• Monoisotopic Mass: 245.116 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 401.000
• 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