3-(1H-pyrrol-2-yl)propanoic Acid

Base Information

• Chemical Name: 3-(1H-pyrrol-2-yl)propanoic Acid
• CAS No.: 408309-29-5
• Molecular Formula: C7H9NO2
• Molecular Weight: 139.154
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50461147
• Nikkaji Number: J1.981.407F
• Mol file: 408309-29-5.mol

Synonyms:3-(1H-pyrrol-2-yl)propanoic Acid;408309-29-5;MFCD08234482;CEP03;carboxyethylpyrrole;2-Carboxyethypyrrole;SCHEMBL735832;3-(2-Pyrrolyl)propanoic Acid;DTXSID50461147;XDNDSAQVXNZKGP-UHFFFAOYSA-N;3-(1H-pyrrol-2-yl)propanoicAcid;AKOS006286234;CS-W021754;AM803865;DS-12401;SY102962;FT-0648573;EN300-215389;A1-08724;J-510438

Chemical Property of 3-(1H-pyrrol-2-yl)propanoic Acid

Chemical Property:

• Vapor Pressure: 0.000177mmHg at 25°C
• Melting Point: 85-86 °C
• Boiling Point: 316.1oC at 760 mmHg
• PKA: 4.51±0.10(Predicted)
• Flash Point: 145oC
• PSA: 53.09000
• Density: 1.245g/cm3
• LogP: 1.03190
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 139.063328530
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

99% ^*data from raw suppliers

3-(1H-Pyrrol-2-yl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNC(=C1)CCC(=O)O

Technology Process of 3-(1H-pyrrol-2-yl)propanoic Acid

There total 1 articles about 3-(1H-pyrrol-2-yl)propanoic Acid 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:

pyrrole (109-97-7,30604-81-0) + diethyl ether (60-29-7,927820-24-4) + acrylonitrile (107-13-1,25014-41-9) → pyrrolidin-3-ol (40499-83-0) + 3-(1H-pyrrol-2-yl)propanoic acid (408309-29-5)

Guidance literature:

With hydrogenchloride; potassium hydroxide; N-benzyl-trimethylammonium hydroxide;

Reference yield:

3-(1H-pyrrol-2-yl)propanoic acid (408309-29-5) → C29H37BF2N4O2

Guidance literature:

Multi-step reaction with 4 steps

1.1: 88.1 percent / pyridine; 1,3-dicyclohexylcarbodiimide / ethyl acetate / 20 °C

2.1: phosphorus oxychloride / CH₂Cl₂ / 0 - 20 °C

2.2: 67 percent / BF₃*Et₂O; diisopropylethylamine / CH₂Cl₂ / 0 - 20 °C

3.1: 68.5 percent / phosphate buffer; PLE / acetone; H₂O / 20 °C / pH 8.0

4.1: 56 percent / 1,3-dicyclohexylcarbodiimide / tetrahydrofuran / -10 - 20 °C

With pyridine; phosphate buffer; dicyclohexyl-carbodiimide; trichlorophosphate; In tetrahydrofuran; dichloromethane; water; ethyl acetate; acetone;

DOI:10.1016/j.bmc.2004.09.018

Reference yield:

3-(1H-pyrrol-2-yl)propanoic acid (408309-29-5) → 3-(5,7-dimethyl-4,4-difluoro-3a,4a-diaza-4-bora-s-indacen-3-yl)-propionic acid (2-{N'-cyano-N''-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-guanidino}ethyl)amide

Guidance literature:

Multi-step reaction with 4 steps

1.1: 88.1 percent / pyridine; 1,3-dicyclohexylcarbodiimide / ethyl acetate / 20 °C

2.1: phosphorus oxychloride / CH₂Cl₂ / 0 - 20 °C

2.2: 67 percent / BF₃*Et₂O; diisopropylethylamine / CH₂Cl₂ / 0 - 20 °C

3.1: 68.5 percent / phosphate buffer; PLE / acetone; H₂O / 20 °C / pH 8.0

4.1: 27 percent / 1,3-dicyclohexylcarbodiimide / tetrahydrofuran / 0 - 20 °C

With pyridine; phosphate buffer; dicyclohexyl-carbodiimide; trichlorophosphate; In tetrahydrofuran; dichloromethane; water; ethyl acetate; acetone;

DOI:10.1016/j.bmc.2004.09.018

upstream raw materials:

pyrrole

diethyl ether

acrylonitrile

Downstream raw materials:

2-(2-methoxycarbonylethyl)-pyrrole

4,5,6,7-tetrahydro-5-oxoindole

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