11-(4-Cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3)

Base Information

• Chemical Name: 11-(4-Cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3)
• CAS No.: 114312-23-1
• Molecular Formula: 2C₄H₄O₄*C₂₇H₂₇FN₂O
• Molecular Weight: 646.669
• Mol file: 114312-23-1.mol

Synonyms:11-(4-Cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3);Piperazine, 1-(3-fluoro-6,11-dihydro dibenz(b,e)oxepin-11-yl)-4-(3-phenyl-2-propenyl)-, (E)-, (Z)-2-butenedionate, hydrate (2:3:2);114312-23-1;LS-112649;C54H52F2N4O2.3C4H4O4.2H2O;C54-H52-F2-N4-O2.3C4-H4-O4.2H2-O

Chemical Property of 11-(4-Cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3)

Chemical Property:

• Vapor Pressure: 6.92E-12mmHg at 25°C
• Boiling Point: 543.8°Cat760mmHg
• Flash Point: 282.7°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 14
• Exact Mass: 1176.45435912
• Heavy Atom Count: 86
• Complexity: 703

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C3C4=C(C=C(C=C4)F)OCC5=CC=CC=C35.C1CN(CCN1CC=CC2=CC=CC=C2)C3C4=C(C=C(C=C4)F)OCC5=CC=CC=C35.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: C1N(CCN(C1)C2C3=CC=CC=C3COC4=C2C=CC(=C4)F)C/C=C/C5=CC=CC=C5.C1N(CCN(C1)C2C3=CC=CC=C3COC4=C2C=CC(=C4)F)C/C=C/C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Technology Process of 11-(4-Cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3)

There total 6 articles about 11-(4-Cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3) 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: 48.0%

(Z)-(3-chloroprop-1-en-1-yl)benzene (39199-93-4) + 1-(3-Fluoro-6,11-dihydrodibenzoxepin-11-yl)piperazine (139305-63-8) → 1-(3-Fluoro-6,11-dihydro-dibenzo[b,e]oxepin-11-yl)-4-((Z)-3-phenyl-allyl)-piperazine; compound with (Z)-but-2-enedioic acid (114312-23-1,139305-37-6,139305-65-0,143110-70-7)

Guidance literature:

In toluene; for 8h; Heating;

DOI:10.1248/cpb.39.2564

Reference yield:

2-benzofuran-1(3H)-one (87-41-2) → 1-(3-Fluoro-6,11-dihydro-dibenzo[b,e]oxepin-11-yl)-4-((Z)-3-phenyl-allyl)-piperazine; compound with (Z)-but-2-enedioic acid (114312-23-1,139305-37-6,139305-65-0,143110-70-7)

Guidance literature:

Multi-step reaction with 6 steps

1: 74 percent / 1 h / 200 °C

2: 92 percent / (CF₃CO)2O, BF₃*Et₂O / CH₂Cl₂ / 1 h / Ambient temperature

3: 97 percent / NaBH₄ / methanol / 0.33 h / 0 °C

4: SOCl₂ / 0.17 h / Ambient temperature

5: CH₂Cl₂ / 2 h / Ambient temperature

6: 48 percent / toluene / 8 h / Heating

With sodium tetrahydroborate; thionyl chloride; boron trifluoride diethyl etherate; trifluoroacetic anhydride; In methanol; dichloromethane; toluene;

DOI:10.1248/cpb.39.2564

Reference yield:

sodium m-fluoro phenoxide (35535-79-6) → 1-(3-Fluoro-6,11-dihydro-dibenzo[b,e]oxepin-11-yl)-4-((Z)-3-phenyl-allyl)-piperazine; compound with (Z)-but-2-enedioic acid (114312-23-1,139305-37-6,139305-65-0,143110-70-7)

Guidance literature:

Multi-step reaction with 6 steps

1: 74 percent / 1 h / 200 °C

2: 92 percent / (CF₃CO)2O, BF₃*Et₂O / CH₂Cl₂ / 1 h / Ambient temperature

3: 97 percent / NaBH₄ / methanol / 0.33 h / 0 °C

4: SOCl₂ / 0.17 h / Ambient temperature

5: CH₂Cl₂ / 2 h / Ambient temperature

6: 48 percent / toluene / 8 h / Heating

With sodium tetrahydroborate; thionyl chloride; boron trifluoride diethyl etherate; trifluoroacetic anhydride; In methanol; dichloromethane; toluene;

DOI:10.1248/cpb.39.2564

upstream raw materials:

(Z)-(3-chloroprop-1-en-1-yl)benzene

1-(3-Fluoro-6,11-dihydrodibenzoxepin-11-yl)piperazine

2-benzofuran-1(3H)-one

sodium m-fluoro phenoxide