(S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine

Base Information

• Chemical Name: (S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine
• CAS No.: 553638-66-7
• Molecular Formula: C21H27N
• Molecular Weight: 293.44578
• European Community (EC) Number: 637-245-3
• DSSTox Substance ID: DTXSID00463136
• Nikkaji Number: J1.903.055E
• Wikidata: Q76416982
• Mol file: 553638-66-7.mol

Synonyms:(S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine;553638-66-7;(2S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;SCHEMBL5529896;DTXSID00463136;AKOS025295462;CS-0106169;(S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine, >=98.0% (HPLC)

Chemical Property of (S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine

Chemical Property:

• Vapor Pressure: 6.21E-07mmHg at 25°C
• Melting Point: 97-101 °C
• Refractive Index: 1.561
• Boiling Point: 410°C at 760 mmHg
• Flash Point: 208.4°C
• Density: 1.004g/cm³
• Storage Temp.: 2-8°C
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 293.214349865
• Heavy Atom Count: 22
• Complexity: 306

Purity/Quality:

98% ^*data from raw suppliers

(S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine ≥98.0% (HPLC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(C2CCCN2)C3=CC(=CC(=C3)C)C)C
• Isomeric SMILES: CC1=CC(=CC(=C1)C([C@@H]2CCCN2)C3=CC(=CC(=C3)C)C)C

Technology Process of (S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine

There total 3 articles about (S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine 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: 70.0%

(S)-1,1-bis(3,5-dimethylphenyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-3-one → (S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine (553638-66-7,948595-04-8)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; triethylamine; In ethanol; at 40 ℃;

DOI:10.1002/anie.201612048

Reference yield:

L-proline (147-85-3,25191-13-3,37159-97-0,4305-67-3,4607-28-7) → (S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine (553638-66-7,948595-04-8)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / 24 h / 0 - 20 °C

2: tetrahydrofuran / 24 h / Reflux

3: hydrogen; palladium 10% on activated carbon; triethylamine / ethanol / 40 °C

With palladium 10% on activated carbon; hydrogen; potassium carbonate; triethylamine; In tetrahydrofuran; ethanol;

DOI:10.1002/anie.201612048

Reference yield:

(S)-proline-N-ethyl carbamate methyl ester (77581-28-3,93423-88-2) → (S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine (553638-66-7,948595-04-8)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 24 h / Reflux

2: hydrogen; palladium 10% on activated carbon; triethylamine / ethanol / 40 °C

With palladium 10% on activated carbon; hydrogen; triethylamine; In tetrahydrofuran; ethanol;

DOI:10.1002/anie.201612048

upstream raw materials:

L-proline

(S)-proline-N-ethyl carbamate methyl ester

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