1H-Indole-3-propanoic acid, 2-methyl-

Base Information

• Chemical Name: 1H-Indole-3-propanoic acid, 2-methyl-
• CAS No.: 1136-87-4
• Molecular Formula: C12H13 N O2
• Molecular Weight: 203.241
• Hs Code.: 2933990090
• NSC Number: 119449
• DSSTox Substance ID: DTXSID90150482
• Nikkaji Number: J2.000.857A
• Wikidata: Q83016589
• Mol file: 1136-87-4.mol

Synonyms:3-(2-methyl-1H-indol-3-yl)propanoic acid;1136-87-4;1H-Indole-3-propanoic acid, 2-methyl-;2-Methyl-1H-indole-3-propanoic acid;NSC119449;EC-000.1565;Oprea1_600437;Oprea1_713753;SCHEMBL1740428;DTXSID90150482;MVCHNOBEGHXCDV-UHFFFAOYSA-N;BAA13687;STK055379;AKOS000283125;NSC 119449;NSC-119449;beta-(2-methyl-3-indolyl)propionic acid;BAS 01256527;3-(2-methyl-1H-indol-3-yl)propanoicacid;CS-0259380;EN300-73136;AE-641/00851021;Z57157164

Chemical Property of 1H-Indole-3-propanoic acid, 2-methyl-

Chemical Property:

• Vapor Pressure: 6.33E-08mmHg at 25°C
• Boiling Point: 423.4°Cat760mmHg
• Flash Point: 209.9°C
• PSA: 53.09000
• Density: 1.253g/cm³
• LogP: 2.49350
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 242

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(2-METHYL-1H-INDOL-3-YL)-PROPIONIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=CC=CC=C2N1)CCC(=O)O

Technology Process of 1H-Indole-3-propanoic acid, 2-methyl-

There total 13 articles about 1H-Indole-3-propanoic acid, 2-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: 88.0%

hex-5-ynoic acid (53293-00-8) + phenylhydrazine (100-63-0) → 3-(2-methyl-1H-indol-3-yl)propanoic acid (1136-87-4)

Guidance literature:

With [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); toluene-4-sulfonic acid; In toluene; at 100 ℃; for 2h; regioselective reaction; Inert atmosphere;

DOI:10.1002/ejoc.201001114

Reference yield: 83.0%

6-methylidenetetrahydro-2-pyrone (5636-66-8) + phenylhydrazine (100-63-0) → 3-(2-methyl-1H-indol-3-yl)propanoic acid (1136-87-4)

Guidance literature:

With [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); toluene-4-sulfonic acid; In toluene; at 100 ℃; for 2h; regioselective reaction; Inert atmosphere;

DOI:10.1002/ejoc.201001114

Reference yield: 75.0%

3,4-dihydro-6-methyl-2H-pyran-2-one (3740-59-8) + phenylhydrazine hydrochloride (59-88-1) → 3-(2-methyl-1H-indol-3-yl)propanoic acid (1136-87-4)

Guidance literature:

With sulfuric acid; In N,N-dimethyl acetamide; at 100 ℃; for 2h;

DOI:10.1021/ol036113f

upstream raw materials:

3-(2-cyanoethyl)-2-methylindole

2-methyl-1H-indole

β-Propiolactone

ethyl 3-(2-methylindol-3-yl)propionate

Downstream raw materials:

N-[(S)-1-benzyl-2-hydroxyethyl]-3-(2'-methyl-indol-3'-yl)propionamide

(S)-4-benzyl-2-[2-(2'-methyl-indol-3'-yl)ethyl]-2-oxazoline

1-[β-(2-methyl-3-indolyl)propionyl]-4-benzyl-4-hydroxypiperidine

3-(2-methyl-1H-indol-3-yl)propan-1-ol