3-Pyrrolidin-1-ylbenzaldehyde

Base Information

• Chemical Name: 3-Pyrrolidin-1-ylbenzaldehyde
• CAS No.: 857283-89-7
• Molecular Formula: C11H13 N O
• Molecular Weight: 175.23
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID30428192
• Wikidata: Q72505270
• Mol file: 857283-89-7.mol

Synonyms:3-Pyrrolidin-1-ylbenzaldehyde;857283-89-7;3-(Pyrrolidin-1-yl)benzaldehyde;3-(1-pyrrolidinyl)benzaldehyde;MFCD07772825;Benzaldehyde,3-(1-pyrrolidinyl)-;SCHEMBL1443579;DTXSID30428192;KELYFFMWYRNGTF-UHFFFAOYSA-N;AKOS002391967;AC-2817;AS-31264;SY003047;CS-0311902;FT-0644962;A841432;J-510967

Chemical Property of 3-Pyrrolidin-1-ylbenzaldehyde

Chemical Property:

• Vapor Pressure: 0.000287mmHg at 25°C
• Refractive Index: 1.599
• Boiling Point: 322.0℃
• PKA: 5.68±0.20(Predicted)
• Flash Point: 129.7℃
• PSA: 20.31000
• Density: 1.125
• LogP: 2.16430
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

97% ^*data from raw suppliers

3-(1-Pyrrolidinyl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)C2=CC=CC(=C2)C=O
• Uses: 3-(1-Pyrrolidinyl)benzaldehyde is used as a reactant in the preparation of rhodanine derivatives as protease inhibitors against bacterial toxins.

Technology Process of 3-Pyrrolidin-1-ylbenzaldehyde

There total 4 articles about 3-Pyrrolidin-1-ylbenzaldehyde 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: 92.0%

1-(3-(1,3-dioxolan-2-yl)phenyl)pyrrolidine (1141669-90-0) → 3-(pyrrolidin-1-yl)benzaldehyde (857283-89-7)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

Reference yield: 74.0%

N,N-dimethyl-formamide (68-12-2,33513-42-7) + 1-(3-bromophenyl)-pyrrolidine (219928-13-9) → 3-(pyrrolidin-1-yl)benzaldehyde (857283-89-7)

Guidance literature:

1-(3-bromophenyl)-pyrrolidine; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

N,N-dimethyl-formamide; In tetrahydrofuran; at 20 ℃; for 2h;

Reference yield:

3-(1,3-dioxolan-2-yl)-phenylbromide (17789-14-9) → 3-(pyrrolidin-1-yl)benzaldehyde (857283-89-7)

Guidance literature:

Multi-step reaction with 2 steps

1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene

2: hydrogenchloride / tetrahydrofuran / 0 - 20 °C / Inert atmosphere

With hydrogenchloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; In tetrahydrofuran; toluene;

upstream raw materials:

1-(3-(1,3-dioxolan-2-yl)phenyl)pyrrolidine

3-(1,3-dioxolan-2-yl)-phenylbromide

m-bromobenzoic aldehyde

N,N-dimethyl-formamide

Downstream raw materials:

C₂₂H₂₆BrN₃O₄

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