Bencyclane

Base Information

• Chemical Name: Bencyclane
• CAS No.: 2179-37-5
• Molecular Formula: C19H31 N O
• Molecular Weight: 289.461
• Hs Code.: 2922199090
• European Community (EC) Number: 218-547-0
• UNII: 6I97Z6S135
• DSSTox Substance ID: DTXSID0022646
• Nikkaji Number: J7.349K
• Wikipedia: Bencyclane
• Wikidata: Q723117
• NCI Thesaurus Code: C74226
• Metabolomics Workbench ID: 154292
• ChEMBL ID: CHEMBL2110767
• Mol file: 2179-37-5.mol

Synonyms:Bencyclane;Bencyclane Fumarate;compositu, Dilangio;Desoblit;Dilangio compositu;Fludilat;Fluxema;Fumarate, Bencyclane;Halidor

Chemical Property of Bencyclane

Chemical Property:

• Vapor Pressure: 4.17E-06mmHg at 25°C
• Boiling Point: 384.2°Cat760mmHg
• PKA: pKa 8.94±0.04(40%EtOH t=25.0) (Uncertain)
• Flash Point: 113.2°C
• PSA: 12.47000
• Density: 0.97g/cm³
• LogP: 4.29040
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 289.240564612
• Heavy Atom Count: 21
• Complexity: 263

Purity/Quality:

97% ^*data from raw suppliers

Benzcyclane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2

Technology Process of Bencyclane

There total 2 articles about Bencyclane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1-benzylcycloheptan-1-ol (4006-73-9) + 3-(Dimethylamino)propyl chloride (109-54-6) → bencyclane (2179-37-5)

Guidance literature:

Multistep reaction; (i) NaNH₂, benzene, (ii) /BRN= 605294/;

Reference yield:

→ bencyclane (2179-37-5)

Guidance literature:

3-<(1-Benzylcycloheptyl)-oxy>-N,N-dimethylpropylamin-hydrogenfumarat, Hydrolyse (NaOH/H2O);

Reference yield:

bencyclane (2179-37-5) → 1-benzyl-1-<3-(N-methylamino)propoxy>cycloheptane (22671-53-0)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene

2: aq. KOH / ethanol

With potassium hydroxide; In ethanol; benzene;

upstream raw materials:

1-benzylcycloheptan-1-ol

3-(Dimethylamino)propyl chloride

Downstream raw materials:

C₄₂H₇₀O₃₅*C₁₉H₃₁NO

C₄₈H₈₀O₄₀*C₁₉H₃₁NO

C₃₆H₆₀O₃₀*C₁₉H₃₁NO

1-Benzyl-1-<3-(N-methyl-N-ethoxycarbonylamino)-propoxy>-cycloheptan