Esmirtazapine - ≥99% , CAS No.61337-87-9

CAS: 61337-87-9 Cat. No.: E1061760 Peso molecular: 265.35 PubChem CID: 3085218

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
• IUPAC Name: (7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
• InChIKey: RONZAEMNMFQXRA-MRXNPFEDSA-N
• INCHI: 1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1
• Isómeros SMILES: CN1CCN2[C@H](C1)C3=CC=CC=C3CC4=C2N=CC=C4
• PubChem CID: 3085218
• Peso molecular: 265.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperazinoazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperazinoazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazinoazepines
• Alternative Parents: Benzazepines Dialkylarylamines N-methylpiperazines Azepines Aralkylamines Pyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Piperazino-azepine - Dialkylarylamine - Azepine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - Imidolactam - Benzenoid - Pyridine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperazinoazepines. These are compounds containing a piperazinoazepine skeleton, which consists of an azepine ring fused to a piperazine.
• 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: 265.350 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 265.158 Da
• Monoisotopic Mass: 265.158 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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