1H-Pyrrole-3-propanoic acid, 4-acetyl-5-methyl-

Base Information

• Chemical Name: 1H-Pyrrole-3-propanoic acid, 4-acetyl-5-methyl-
• CAS No.: 38664-17-4
• Molecular Formula: C10H13NO3
• Molecular Weight: 195.21500
• DSSTox Substance ID: DTXSID40238229
• Nikkaji Number: J3.103.457D
• Wikidata: Q83120492

Synonyms:1H-Pyrrole-3-propanoic acid, 4-acetyl-5-methyl-, (5'alpha,10alpha)-;2-methyl-3-acetyl-4-(3-propionic acid pentafluorobenzyl ester)pyrrole;PBMPP;pentafluorobenzyl 2-methyl-3-acetyl-4-(3-propionate)pyrrole

Chemical Property of 1H-Pyrrole-3-propanoic acid, 4-acetyl-5-methyl-

Chemical Property:

• Boiling Point: 397.5±42.0 °C(Predicted)
• PSA: 70.16000
• Density: 1.223±0.06 g/cm3(Predicted)
• LogP: 1.54290
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 195.08954328
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

4-acetyl-5-methyl-1H-Pyrrole-3-propanoicacid 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CN1)CCC(=O)O)C(=O)C

Technology Process of 1H-Pyrrole-3-propanoic acid, 4-acetyl-5-methyl-

There total 6 articles about 1H-Pyrrole-3-propanoic acid, 4-acetyl-5-methyl- 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: 85.0%

5-aminolevulinic acid hydrochloride (5451-09-2) + acetylacetone (123-54-6,81235-32-7) → 3-(4-acetyl-5-methyl-1H-pyrrol-3-yl)propanoic acid (38664-17-4)

Guidance literature:

With sodium acetate; In water; at 100 ℃; for 16h;

DOI:10.1021/jm1001869

Reference yield: 62.0%

ALA (106-60-5) + ethyl acetoacetate (141-97-9) → 3-(4-acetyl-5-methyl-1H-pyrrol-3-yl)propanoic acid (38664-17-4) + 3-(2-carboxyethyl)-4-ethoxycarbonyl-5-methylpyrrole (38664-16-3)

Guidance literature:

With acetate buffer; In water; for 0.5h; Heating;

DOI:10.1016/S0040-4020(01)87976-X

Reference yield: 62.0%

3-(1-methylethyl)pentane-2,4-dione (1540-38-1) + ALA (106-60-5) → 3-(4-acetyl-5-methyl-1H-pyrrol-3-yl)propanoic acid (38664-17-4) + 2-(3-carboxypropanoyl)-3,5-dimethyl-4-isopropylpyrrole

Guidance literature:

With acetate buffer; In water; for 0.5h; Heating;

DOI:10.1016/S0040-4020(01)87976-X

upstream raw materials:

3-(1-methylethyl)pentane-2,4-dione

ALA

ethyl acetoacetate

3-Methyl-2,4-pentanedione

Downstream raw materials:

Ethyl (Z)-4-acetyl-5-methyl-2-(3'-oxo-1',3'-diphenylprop-1'-enyl)-1H-pyrrole-3-propanoate

Ethyl (E)-4-acetyl-5-methyl-2-(3'-oxo-1',3'-diphenylprop-1'-enyl)-1H-pyrrole-3-propanoate

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