4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid

Base Information

• Chemical Name: 4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid
• CAS No.: 105105-00-8
• Molecular Formula: C₁₂H₁₃NO₃
• Molecular Weight: 219.24
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10352628
• Nikkaji Number: J1.861.082E
• Wikidata: Q82129876
• ChEMBL ID: CHEMBL357516
• Mol file: 105105-00-8.mol

Synonyms:105105-00-8;4-(Indolin-1-yl)-4-oxobutanoic acid;4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid;4-(2,3-dihydroindol-1-yl)-4-oxo-butyric acid;4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid;4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid;CHEMBL357516;4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid;TimTec1_002922;Oprea1_163756;Oprea1_411587;CBDivE_000645;SCHEMBL2278917;1-(3-carboxypropionyl) indoline;DTXSID10352628;SWNRXQYQTQVWKA-UHFFFAOYSA-N;HMS1542E18;AMY16916;BBL009138;BDBM50136875;MFCD00458379;STK099228;4-(Indolin-1-yl)-4-oxobutanoicacid;AKOS000141204;CCG-200863;SB65684;VS-02023;CS-0313093;EU-0066097;F21036;SR-01000394484;SR-01000394484-1;Z56176976;4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic acid, AldrichCPR;RW8;SRH;SRQ

Chemical Property of 4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid

Chemical Property:

• Boiling Point: 503.2±43.0 °C(Predicted)
• PKA: 4.53±0.17(Predicted)
• PSA: 57.61000
• Density: 1.301±0.06 g/cm3(Predicted)
• LogP: 1.50550
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.08954328
• Heavy Atom Count: 16
• Complexity: 290

Purity/Quality:

97% ^*data from raw suppliers

4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(C2=CC=CC=C21)C(=O)CCC(=O)O
• Uses: 4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid (cas# 105105-00-8) could be useful in biological studies. It has been used to screen and target LsrK kinase inhibitors.

Technology Process of 4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid

There total 4 articles about 4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric 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: 96.0%

succinic acid anhydride (108-30-5) + 1-indoline (496-15-1) → 4-(indolin-1-yl)-4-oxobutanoic acid (105105-00-8)

Guidance literature:

In pyridine; at 20 ℃; for 5h;

DOI:10.1016/j.tetlet.2004.12.023

Reference yield: 67.0%

methyl 4-(indolin-1-yl)-4-oxobutanoate (314284-83-8) → 4-(indolin-1-yl)-4-oxobutanoic acid (105105-00-8)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 4h;

DOI:10.1021/acs.jmedchem.1c00701

Reference yield:

1-indoline (496-15-1) → 4-(indolin-1-yl)-4-oxobutanoic acid (105105-00-8)

Guidance literature:

With succinic acid anhydride; chloroform;

DOI:10.1021/jo01128a012

upstream raw materials:

1-indoline

succinic acid anhydride

methyl 4-(indolin-1-yl)-4-oxobutanoate

Downstream raw materials:

azepinoindole-4,7-dione

methyl 4-(indolin-1-yl)-4-oxobutanoate