Cas no 80278-94-0 (1,2,3,3a,4,8b-Hexahydrocyclopentbindole)

1,2,3,3a,4,8b-Hexahydrocyclopentbindole structure
80278-94-0 structure
Product Name:1,2,3,3a,4,8b-Hexahydrocyclopentbindole
CAS No:80278-94-0
MF:C11H13N
MW:159.227622747421
MDL:MFCD11520370
CID:835568
PubChem ID:21873574
Update Time:2024-10-27

1,2,3,3a,4,8b-Hexahydrocyclopentbindole Chemical and Physical Properties

Names and Identifiers

    • (3aS,8bS)-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole
    • 1,?2,?3,?3a,?4,?8b-?Hexahydrocyclopent[b]?indole
    • 1,?2,?3,?3a,?4,?8b-?Hexahydrocyclopent[b]?indole
    • 1,2,3,3a,4,8b-Hexahydrocyclopenta[b]indole
    • 1,2,3,3a,4,5-hexahydro-pyrene
    • 1,2,3,3a,4,5-hexahydro-pyrrolo[1,2-a]quinoxaline
    • 1,2,3,3a,4,5-Hexahydro-pyrrolo<1,2-a>chinoxalin
    • 1,2,3,3a,4,8b-Hexahydro-cyclopent[b]indol
    • 1,2,3,3a,4,8b-hexahydrocyclopent[b]indole
    • 1,2,3,3a,4,8b-hexahydrocyclopenta<b>indole
    • 1,2,3,3a,4,8b-Hexahydrocyclopent[b]indole (ACI)
    • 1H,2H,3H,3aH,4H,8bH-Cyclopenta[b]indole
    • 1,2,3,3A,4,8B-HEXAHYDROCYCLOPENTABINDOLE
    • 1,2,3,3a,4,8b-Hexahydro-cyclopent[b]indole
    • JTROANRTWHDFMQ-UHFFFAOYSA-N
    • AKOS006324509
    • MFCD11520370
    • SCHEMBL4864302
    • 80278-94-0
    • A19194
    • F71759
    • BS-50163
    • Cyclopent[b]indole, 1,2,3,3a,4,8b-hexahydro-
    • DB-238116
    • 1,2,3,3a,4,8b-Hexahydrocyclopentbindole
    • MDL： MFCD11520370
    • Inchi： 1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-2,4,6,9,11-12H,3,5,7H2
    • InChI Key： JTROANRTWHDFMQ-UHFFFAOYSA-N
    • SMILES： C1C=C2NC3C(C2=CC=1)CCC3

Computed Properties

  • Exact Mass: 159.10500
  • Monoisotopic Mass: 159.104799419g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 178
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 12?2

Experimental Properties

  • Density: 1.070±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 256.5±10.0 oC (760 Torr),
  • Flash Point: 112.5±14.4 oC,
  • Solubility: Very slightly soluble (0.35 g/l) (25 o C),
  • PSA: 12.03000
  • LogP: 2.88620

1,2,3,3a,4,8b-Hexahydrocyclopentbindole Pricemore >>

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1,2,3,3a,4,8b-Hexahydrocyclopentbindole Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrogen ,  Hydrochloric acid Catalysts: Palladium Solvents: Ethanol ;  3 h, 45 psi, rt
Reference
Imaging Evaluation of 5HT2C Agonists, [11C]WAY-163909 and [11C]Vabicaserin, Formed by Pictet-Spengler Cyclization
Neelamegam, Ramesh; et al, Journal of Medicinal Chemistry, 2014, 57(4), 1488-1494

Production Method 2

Reaction Conditions
1.1 Reagents: Ammonia borane Catalysts: Bis(η5-cyclopentadienyl)dihydrozirconium Solvents: Toluene ;  8 h, 80 °C
Reference
Zirconium-hydride-catalyzed transfer hydrogenation of quinolines and indoles with ammonia borane
Cui, Xin; et al, Organic Chemistry Frontiers, 2021, 8(18), 5002-5007

Production Method 3

Reaction Conditions
1.1 Catalysts: Palladium Solvents: Methanol ;  5 min, rt
1.2 Reagents: Hydrogen ;  20 min, 1 atm, rt
Reference
Synthesis of 1,2,3,4-tetrahydrocarbazoles and related tricyclic indoles
Scott, Tricia L.; et al, Tetrahedron, 2007, 63(5), 1183-1190

Production Method 4

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Water ;  rt → reflux; 30 min, reflux; reflux → rt
1.2 Solvents: Hexane ;  rt → reflux
2.1 Reagents: Hydrogen ,  Hydrochloric acid Catalysts: Palladium Solvents: Ethanol ,  Water ;  1 h, 45 psi, rt
2.2 Reagents: Hydrochloric acid Solvents: Water ;  rt
2.3 Reagents: Sodium hydroxide Solvents: Water ;  pH 10, rt
Reference
A process for the preparation of 1,2,3,4,8,9,10,10a-octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole
Welmaker, Gregory S.; et al, Tetrahedron Letters, 2004, 45(25), 4851-4854

1,2,3,3a,4,8b-Hexahydrocyclopentbindole Raw materials

1,2,3,3a,4,8b-Hexahydrocyclopentbindole Preparation Products

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