Bromo-dragonfly, (+/-)- , CAS No.219986-94-4

CAS: 219986-94-4 Cat. No.: B669018 Formule: C₁₃H₁₂BrNO₂ Poids moléculaire: 294.14

Synonyms

Dob-dragonfly, (+/-)-|Bromo-dragonfly, (+/-)-|3c-Bromo-dragonfly, (+/-)-|8-Bromo-alpha-methylbenzo(1,2-b:4,5-b')difuran-4-ethanamine|Benzo(1,2-b:4,5-b')difuran-4-ethanamine, 8-bromo-alpha-methyl-|8-Bromo-alpha-methylbenzo(1,2-b:4,5-b')difuran-4-ethanamine, (+/-)-|(+/-)-bromo-dragonfly|Bromo-DragonFLY (R/S)|1-(8-bromofuro[2,3-f][1]benzofuran-4-yl)-2-propanamine|2-(8-Bromo-benzo[1,2-b;4,5-b'']difuran-4-yl)-1-methyl-ethylamine|8-BROMO-.ALPHA.-METHYLBENZO(1,2-B:4,5-B')DIFURAN-4-ETHANAMINE|BENZO(1,2-B:4,5-B')DIFURAN-4-ETHANAMINE, 8-BROMO-.ALPHA.-METHYL-|8-BROMO-.ALPHA.-METHYLBENZO(1,2-B:4,5-B')DIFURAN-4-ETHANAMINE, (+/-)-

Storage

Room temperature

Spécifications

Synonymes

Dob-dragonfly, (+/-)- | Bromo-dragonfly, (+/-)- | 3c-Bromo-dragonfly, (+/-)- | 8-Bromo-alpha-methylbenzo(1,2-b:4,5-b')difuran-4-ethanamine | Benzo(1,2-b:4,5-b')difuran-4-ethanamine, 8-bromo-alpha-methyl- | 8-Bromo-alpha-methylbenzo(1,2-b:4,5-b')difuran-4-ethanamine, (+/-)- | (+/-)-bromo-dragonfly | Bromo-DragonFLY (R/S) | 1-(8-bromofuro[2 Afficher plus

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

3.2

Noms et identifiants

Sourires canoniques

CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N

IUPAC Name

1-(4-bromofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine

InChIKey

GIKPTWKWYXCBEC-UHFFFAOYSA-N

INCHI

1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3

Isomères SMILES

CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N

Poids moléculaire

294.14

Reaxy-Rn

8209670

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8209670&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans
      • Subclass Benzodifurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Benzodifurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodifurans
• Alternative Parents: Aralkylamines Benzenoids Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodifuran - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - Furan - Heteroaromatic compound - Oxacycle - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodifurans. These are organic heterocyclic compounds containing a to furan rings fused to a central benzene ring. They can be grouped in angular and linear benzodifurans.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 294.140 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 293.005 Da
• Monoisotopic Mass: 293.005 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• 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