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

CAS: 219986-94-4 Cat. No.: B669018 分子式: C₁₃H₁₂BrNO₂ 分子量: 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

仕様

同義語

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 もっと見る

保管条件

Room temperature

製品の性質

ALogP

3.2

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 Benzofurans
      • Subclass Benzodifurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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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作用メカニズム

化学的性質と物理的性質

• 分子量: 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