Watanipidine monohydrochloride

Base Information

• Chemical Name: Watanipidine monohydrochloride
• CAS No.: 133743-71-2
• Molecular Formula: C₄₁H₄₂N₄O₆*2ClH
• Molecular Weight: 759.73
• DSSTox Substance ID: DTXSID50922006
• Mol file: 133743-71-2.mol

Synonyms:Watanipidine monohydrochloride;AE0047 Hydrochloride;116308-56-6;Watanipidine HCl;3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester, monohydrochloride;5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride;C41H42N4O6.ClH;SCHEMBL8845632;DTXSID50922006;C41-H42-N4-O6.Cl-H;HY-U00284;AKOS040740554;CS-7244;LS-131285;2-{4-[4-(Diphenylmethyl)piperazin-1-yl]phenyl}ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate--hydrogen chloride (1/1)

Chemical Property of Watanipidine monohydrochloride

Chemical Property:

• Vapor Pressure: 1.45E-25mmHg at 25°C
• Boiling Point: 799.4°Cat760mmHg
• Flash Point: 437.3°C
• PSA: 116.93000
• Density: g/cm³
• LogP: 9.15900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 722.2871128
• Heavy Atom Count: 52
• Complexity: 1250

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl

Technology Process of Watanipidine monohydrochloride

There total 8 articles about Watanipidine monohydrochloride 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: 92.0%

2-<4-(4-benzhydryl-1-piperazinyl)phenyl>ethyl alcohol (116308-40-8) + 1,4-dihydro-2,6-dimethyl-3-methoxycarbonyl-4-(3-nitrophenyl)-pyridine-5-carboxylic acid chloride (88712-56-5,125185-92-4) → AE0047 (116308-56-6,131644-83-2,133743-71-2,134028-05-0,134028-07-2,189624-85-9)

Guidance literature:

In chloroform; N,N-dimethyl-formamide; at 4 - 5 ℃; for 1h;

DOI:10.1248/cpb.39.91

Reference yield:

2-<4-(1-piperazinyl)phenyl>ethyl alcohol (116308-39-5) → AE0047 (116308-56-6,131644-83-2,133743-71-2,134028-05-0,134028-07-2,189624-85-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 57 percent / K₂CO₃ / dimethylformamide / 2 h / Ambient temperature

2: 100 percent / DMAP / tetrahydrofuran / 1) ice-salt cooling, 30 min, 2) r.t.

3: propan-2-ol / Heating

With dmap; potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1248/cpb.39.91

Reference yield:

Bromodiphenylmethane (776-74-9) → AE0047 (116308-56-6,131644-83-2,133743-71-2,134028-05-0,134028-07-2,189624-85-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 57 percent / K₂CO₃ / dimethylformamide / 2 h / Ambient temperature

2: 100 percent / DMAP / tetrahydrofuran / 1) ice-salt cooling, 30 min, 2) r.t.

3: propan-2-ol / Heating

With dmap; potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1248/cpb.39.91

upstream raw materials:

3-nitro-benzaldehyde

2-<4-(4-benzhydryl-1-piperazinyl)phenyl>ethyl acetoacetate

methyl 3-aminocrotonate

2-<4-(4-benzhydryl-1-piperazinyl)phenyl>ethyl alcohol

Refernces