trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole

Base Information

• Chemical Name: trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole
• CAS No.: 98454-50-3
• Molecular Formula: C₁₈H₂₅ClN₄O
• Molecular Weight: 348.876
• DSSTox Substance ID: DTXSID10527672
• Mol file: 98454-50-3.mol

Synonyms:98454-50-3;TRANS-5-(4-CHLOROBUTYL)-1-[4-(PHENYLMETHOXY)CYCLOHEXYL]-1H-TETRAZOLE;5-(4-chlorobutyl)-1-(4-phenylmethoxycyclohexyl)tetrazole;DTXSID10527672;1-[4-(Benzyloxy)cyclohexyl]-5-(4-chlorobutyl)-1H-tetrazole;AKOS030255233

Chemical Property of trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 102-1030C
• Refractive Index: 1.616
• Boiling Point: 533.409°C at 760 mmHg
• Flash Point: 276.396°C
• PSA: 52.83000
• Density: 1.257g/cm³
• LogP: 3.93510
• Solubility.: Chloroform, Dichloromethane
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 348.1716891
• Heavy Atom Count: 24
• Complexity: 346

Purity/Quality:

96% ^*data from raw suppliers

trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1N2C(=NN=N2)CCCCCl)OCC3=CC=CC=C3
• Uses: Intermediate of OPC-13013, a metabolite of Cilostazol Intermediate of OPC-13013, a metabolite of Cilostazol.

Technology Process of trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole

There total 1 articles about trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole 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:

N-(trans-4-benzyloxycyclohexyl)-5-chlorovaleramide (98454-45-6) → 1-(trans-4-benzyloxycyclohexyl)-5-(4-chlorobutyl)-1H-tetrazole (98454-50-3)

Guidance literature:

With tris-(2-chloro-ethyl)-amine; phosphorus trichloride; Yield given. Multistep reaction; 1) benzene, 30 deg C, 1 h; 2) benzene, overnight;

DOI:10.1248/cpb.33.1140

Reference yield: 74.0%

3,4-dihydro-6-hydroxy-2(1H)-quinolinone (54197-66-9) + 1-(trans-4-benzyloxycyclohexyl)-5-(4-chlorobutyl)-1H-tetrazole (98454-50-3) → 6-(4-<1-(trans-4-benzyloxycyclohexyl)-1H-5-tetrazolyl>butoxy)-2-oxo-1,2,3,4-tetrahydroquinoline (87152-97-4)

Guidance literature:

With potassium hydroxide; In isopropyl alcohol; for 18h; Heating;

DOI:10.1248/cpb.33.1140

Reference yield:

1-(trans-4-benzyloxycyclohexyl)-5-(4-chlorobutyl)-1H-tetrazole (98454-50-3) → OPC 13213 (87153-04-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 74 percent / aq.85percent KOH / propan-2-ol / 18 h / Heating

2: 93 percent / hydrogen / 10percent Pd-C / methanol; acetic acid / 8 h / 60 - 70 °C / 1140 - 1520 Torr

With potassium hydroxide; hydrogen; palladium on activated charcoal; In methanol; acetic acid; isopropyl alcohol;

DOI:10.1248/cpb.33.1140

upstream raw materials:

N-(trans-4-benzyloxycyclohexyl)-5-chlorovaleramide

Downstream raw materials:

6-(4-<1-(trans-4-benzyloxycyclohexyl)-1H-5-tetrazolyl>butoxy)-2-oxo-1,2,3,4-tetrahydroquinoline

OPC 13213

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