5-(3-Hydroxy-4-phenylbut-1-en-1-yl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

Base Information

• Chemical Name: 5-(3-Hydroxy-4-phenylbut-1-en-1-yl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
• CAS No.: 346673-06-1
• Molecular Formula: C21H29N5O2
• Molecular Weight: 383.48700
• DSSTox Substance ID: DTXSID60693972
• Mol file: 346673-06-1.mol

Synonyms:Cay 10598;DTXSID60693972;5-(3-Hydroxy-4-phenylbut-1-en-1-yl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

Chemical Property of 5-(3-Hydroxy-4-phenylbut-1-en-1-yl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

Chemical Property:

• PSA: 95.00000
• LogP: 2.39130
• Storage Temp.: Store at -20°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 383.23212518
• Heavy Atom Count: 28
• Complexity: 495

Purity/Quality:

97% ^*data from raw suppliers

TCS 2510 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)N(C1C=CC(CC2=CC=CC=C2)O)CCCCCCC3=NNN=N3
• Uses: TCS 2510 is a selective agonist of EP4.

Technology Process of 5-(3-Hydroxy-4-phenylbut-1-en-1-yl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

There total 15 articles about 5-(3-Hydroxy-4-phenylbut-1-en-1-yl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one 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:

7-bromo-heptanonitrile (20965-27-9) → (R)-5-((E)-(R)-3-Hydroxy-4-phenyl-but-1-enyl)-1-[6-(1H-tetrazol-5-yl)-hexyl]-pyrrolidin-2-one (346673-06-1)

Guidance literature:

Multi-step reaction with 6 steps

1.1: NaH / dimethylformamide / 50 °C

1.2: 84 percent / nBu₄NI / dimethylformamide / 50 °C

2.1: 87 percent / HF*Py / CH₂Cl₂

3.1: 88 percent / Dess-Martin periodinane / CH₂Cl₂

4.1: NaH / 1,2-dimethoxy-ethane / 0 °C

4.2: 75 percent / 1,2-dimethoxy-ethane / 20 °C

5.1: NaBH₄ / ethanol / -20 °C

6.1: Bu₃SnN₃ / 3 h / 120 °C

With sodium tetrahydroborate; sodium hydride; Dess-Martin periodane; pyridine hydrogenfluoride; azido tributyltin (IV); In 1,2-dimethoxyethane; ethanol; dichloromethane; N,N-dimethyl-formamide; 4.2: Wittig reaction;

DOI:10.1016/S0960-894X(03)00042-8

Reference yield:

7-bromo-heptanonitrile (20965-27-9) → (R)-5-((E)-(S)-3-Hydroxy-4-phenyl-but-1-enyl)-1-[6-(1H-tetrazol-5-yl)-hexyl]-pyrrolidin-2-one (346673-06-1)

Guidance literature:

Multi-step reaction with 6 steps

1.1: NaH / dimethylformamide / 50 °C

1.2: 84 percent / nBu₄NI / dimethylformamide / 50 °C

2.1: 87 percent / HF*Py / CH₂Cl₂

3.1: 88 percent / Dess-Martin periodinane / CH₂Cl₂

4.1: NaH / 1,2-dimethoxy-ethane / 0 °C

4.2: 75 percent / 1,2-dimethoxy-ethane / 20 °C

5.1: NaBH₄ / ethanol / -20 °C

6.1: Bu₃SnN₃ / 3 h / 120 °C

With sodium tetrahydroborate; sodium hydride; Dess-Martin periodane; pyridine hydrogenfluoride; azido tributyltin (IV); In 1,2-dimethoxyethane; ethanol; dichloromethane; N,N-dimethyl-formamide; 4.2: Wittig reaction;

DOI:10.1016/S0960-894X(03)00042-8

Reference yield:

(R)-5-(((tert-butyldimethylsilyl)oxy)methyl)pyrrolidin-2-one (128899-30-9,100548-49-0,106191-02-0) → (R)-5-((E)-(R)-3-Hydroxy-4-phenyl-but-1-enyl)-1-[6-(1H-tetrazol-5-yl)-hexyl]-pyrrolidin-2-one (346673-06-1)

Guidance literature:

Multi-step reaction with 6 steps

1.1: NaH / dimethylformamide / 50 °C

1.2: 84 percent / nBu₄NI / dimethylformamide / 50 °C

2.1: 87 percent / HF*Py / CH₂Cl₂

3.1: 88 percent / Dess-Martin periodinane / CH₂Cl₂

4.1: NaH / 1,2-dimethoxy-ethane / 0 °C

4.2: 75 percent / 1,2-dimethoxy-ethane / 20 °C

5.1: NaBH₄ / ethanol / -20 °C

6.1: Bu₃SnN₃ / 3 h / 120 °C

With sodium tetrahydroborate; sodium hydride; Dess-Martin periodane; pyridine hydrogenfluoride; azido tributyltin (IV); In 1,2-dimethoxyethane; ethanol; dichloromethane; N,N-dimethyl-formamide; 4.2: Wittig reaction;

DOI:10.1016/S0960-894X(03)00042-8

upstream raw materials:

7-bromo-heptanonitrile

(R)-5-(((tert-butyldimethylsilyl)oxy)methyl)pyrrolidin-2-one

7-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]heptanenitrile

7-[(2R)-2-hydroxymethyl-5-oxopyrrolidin-1-yl]heptanenitrile

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