4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one

Base Information

• Chemical Name: 4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one
• CAS No.: 64320-90-7
• Molecular Formula: C11H13NO2
• Molecular Weight: 191.22600
• Hs Code.: 2933790090
• European Community (EC) Number: 826-273-3
• DSSTox Substance ID: DTXSID60434120

Synonyms:4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one;64320-90-7;4-(hydroxymethyl)-1-phenyl-2-Pyrrolidinone;4-(hydroxymethyl)-1-phenyl-pyrrolidin-2-one;SCHEMBL4105055;DTXSID60434120;JVDJUABJKGWBCD-UHFFFAOYSA-N;MFCD09055223;AKOS013154147;AT30707;CS-10880;TS-02699;3-(Hydroxymethyl)-1-phenylpyrrolidin-5-one;CS-0454521;FT-0740989;EN300-82044;4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one, AldrichCPR;Z1198184731

Chemical Property of 4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 426.514oC at 760 mmHg
• Flash Point: 211.748oC
• PSA: 40.54000
• Density: 1.202g/cm3
• LogP: 1.09680
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 191.094628657
• Heavy Atom Count: 14
• Complexity: 211

Purity/Quality:

99%, ^*data from raw suppliers

4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CN(C1=O)C2=CC=CC=C2)CO

Technology Process of 4-(Hydroxymethyl)-1-phenylpyrrolidin-2-one

There total 9 articles about 4-(Hydroxymethyl)-1-phenylpyrrolidin-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: 95.5%

methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (64320-92-9) → 4-Hydroxymethyl-1-phenyl-2-pyrrolidinone (64320-90-7)

Guidance literature:

With methanol; sodium tetrahydroborate; In tetrahydrofuran; for 2h; Heating;

DOI:10.1016/0223-5234(94)90029-9

Reference yield: 81.0%

2-buten-4-olide (497-23-4) + N-methylaniline (100-61-8) → 4-Hydroxymethyl-1-phenyl-2-pyrrolidinone (64320-90-7)

Guidance literature:

With Quinuclidine; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; In acetonitrile; for 16h; Sealed tube; Inert atmosphere; Irradiation;

DOI:10.1002/anie.202100051

Reference yield:

5-oxo-1-phenyl-3-pyrrolidinecarboxylic acid (39629-86-2) → 4-Hydroxymethyl-1-phenyl-2-pyrrolidinone (64320-90-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 90.5 percent / conc. H₂SO₄ / CH₂Cl₂ / Heating

2: 95.5 percent / NaBH₄, MeOH / tetrahydrofuran / 2 h / Heating

With methanol; sodium tetrahydroborate; sulfuric acid; In tetrahydrofuran; dichloromethane;

DOI:10.1016/0223-5234(94)90029-9

upstream raw materials:

methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

2-methylenesuccinic acid

5-oxo-1-phenyl-3-pyrrolidinecarboxylic acid

aniline

Downstream raw materials:

Methanesulfonic acid 5-oxo-1-phenyl-pyrrolidin-3-ylmethyl ester

Methyl 4-(1-phenyl-2-pyrrolidon-4-yl)methoxybenzoate

5-oxo-1-phenylpyrrolidine-3-carbaldehyde

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