Desmethylmianserin - ≥95% , CAS No.71936-92-0

CAS: 71936-92-0 Cat. No.: D1355141 Formule: C₁₇H₁₈N₂ Poids moléculaire: 250.34 PubChem CID: 115194

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1CN2C(CN1)C3=CC=CC=C3CC4=CC=CC=C42

IUPAC Name

2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

InChIKey

ZBILSSSEXRZGKS-UHFFFAOYSA-N

INCHI

1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

Isomères SMILES

C1CN2C(CN1)C3=CC=CC=C3CC4=CC=CC=C42

PubChem CID

115194

Poids moléculaire

250.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Piperazinoazepines Dialkylarylamines Azepines Aralkylamines Piperazines Benzenoids Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Piperazino-azepine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Azepine - Aralkylamine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 250.340 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 250.147 Da
• Monoisotopic Mass: 250.147 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1