[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol

Base Information

• Chemical Name: [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
• CAS No.: 88422-19-9
• Molecular Formula: C11H14 N2 O3
• Molecular Weight: 222.244
• Hs Code.: 2933990090
• European Community (EC) Number: 625-889-8
• Nikkaji Number: J438.251J
• Mol file: 88422-19-9.mol

Synonyms:[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol;88422-19-9;(S)-(1-(4-Nitrophenyl)pyrrolidin-2-yl)methanol;(S)-(-)-1-(4-NITROPHENYL)-2-PYRROLIDINE&;N-(4-Nitrophenyl)-L-prolinol;(S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol;SCHEMBL223024;MFCD00075572;AKOS005174741;AKOS015898109;CS-0357463;(S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol, 98%

Chemical Property of [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 115-116 °C(lit.)
• Refractive Index: 1.595
• Boiling Point: 417.878°C at 760 mmHg
• Flash Point: 206.525°C
• PSA: 69.29000
• Density: 1.274g/cm³
• LogP: 2.14410
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.10044231
• Heavy Atom Count: 16
• Complexity: 246

Purity/Quality:

99% ^*data from raw suppliers

[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC(N(C1)C2=CC=C(C=C2)[N+](=O)[O-])CO
• Isomeric SMILES: C1C[C@H](N(C1)C2=CC=C(C=C2)[N+](=O)[O-])CO

Technology Process of [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol

There total 7 articles about [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol 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: 87.0%

4-Fluoronitrobenzene (350-46-9,178603-76-4) + (S)-1-Pyrrolidin-2-yl-methanol (23356-96-9) → (S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol (88422-19-9)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 50 ℃; for 24h;

DOI:10.1063/1.448134

Reference yield:

(S)-2-(4-Nitro-phenoxymethyl)-pyrrolidine; hydrochloride → (S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol (88422-19-9)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; dimethyl sulfoxide; at 60 ℃;

DOI:10.1055/s-2002-35227

Reference yield:

(S)-1-(2-(hydroxymethyl) pyrrolidin-1-yl)ethanone (66158-68-7,123958-87-2) → (S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol (88422-19-9)

Guidance literature:

Multi-step reaction with 3 steps

1: NaH / tetrahydrofuran / 0 - 20 °C

2: aq. HCl / Heating

3: aq. KOH / tetrahydrofuran; dimethylsulfoxide / 60 °C

With hydrogenchloride; potassium hydroxide; sodium hydride; In tetrahydrofuran; dimethyl sulfoxide; 3: Smiles rearrangement;

DOI:10.1055/s-2002-35227

upstream raw materials:

4-Fluoronitrobenzene

(S)-1-Pyrrolidin-2-yl-methanol

para-nitrophenyl bromide

(S)-1-(2-(hydroxymethyl) pyrrolidin-1-yl)ethanone

Downstream raw materials:

[(S)-1-(4-Amino-phenyl)-pyrrolidin-2-yl]-methanol

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