(2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate

Base Information

Chemical Name:(2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate
CAS No.:94062-52-9
Molecular Formula:C16H21NO2^.C7H8O3S
Molecular Weight:431.553
Hs Code.:2933990090
European Community (EC) Number:618-998-7
Mol file:94062-52-9.mol

Synonyms:94062-52-9;(2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate;L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate;L-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic Acid Benzyl Ester Tosylate Salt;2s-(2alpha,3alpha,beta,7alpha,beta-Octahydro-1H-indole-2-carboxylic acid phenyl methyl ester;benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid;SCHEMBL1415100;PTLASYHTXGUCJU-WDTSGDEMSA-N;AMY18443;MFCD09751101;(2S,3aS,7aS)-Benzyloctahydro-1H-indole-2-carboxylate4-methylbenzenesulfonate;AKOS016010411;AS-15092;F20573;A844798;(2S,3aS,7aS)-octahydroindole-2-carboxylic acid benzyl ester para-toluene-sulphonate;(2s,3as,7as)-octahydroindole-2-carboxylic acid benzyl ester para-toluenesulfonate;(2S,3aS,7aS)-octahydroindole-2-carboxylic acid-benzyl ester para toluene sulfonate

Suppliers and Price of (2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
[2S-(2α,3α,β,7α,β]-Octahydro-1H-Indole-2-CarboxylicAcidPhenylMethylEster
500mg
$ 155.00

Matrix Scientific
(2S,3AS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate 95+%
1g
$ 341.00

Matrix Scientific
(2S,3AS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate 95+%
5g
$ 908.00

Crysdot
(2S,3aS,7aS)-Benzyloctahydro-1H-indole-2-carboxylate4-methylbenzenesulfonate 95+%
1g
$ 114.00

Crysdot
(2S,3aS,7aS)-Benzyloctahydro-1H-indole-2-carboxylate4-methylbenzenesulfonate 95+%
5g
$ 426.00

American Custom Chemicals Corporation
L-OCTAHYDROINDOLE-2-CARBOXYLIC ACID BENZYL ESTER 4-METHYLBENZENESULFONATE 95.00%
1G
$ 253.05

Alichem
(2S,3aS,7aS)-Benzyloctahydro-1H-indole-2-carboxylate4-methylbenzenesulfonate
5g
$ 354.32

AK Scientific
L-Octahydroindole-2-carboxylicacidbenzylester4-methylbenzenesulfonate
1g
$ 120.00

Total 76 raw suppliers

Chemical Property of (2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate

Chemical Property:

PSA：101.08000
LogP:5.30180
Storage Temp.:2-8°C
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:431.17664420
Heavy Atom Count:30
Complexity:518

Purity/Quality:

99.0% ^*data from raw suppliers

[2S-(2α,3α,β,7α,β]-Octahydro-1H-Indole-2-CarboxylicAcidPhenylMethylEster ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3
Isomeric SMILES:CC1=CC=C(C=C1)S(=O)(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)OCC3=CC=CC=C3

Technology Process of (2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate

There total 2 articles about (2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate 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: 93.0%

: 80875-98-5,2055118-14-2
(2S,3aS,7aS)-perhydroindole-2-carboxylic acid

: 104-15-4
toluene-4-sulfonic acid

: 100-51-6,185532-71-2
benzyl alcohol

: 94062-52-9,82717-91-7
(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid phenylmethyl ester 4-methylbenzenesulfonate

Guidance literature:: In toluene; for 4h; Heating;
DOI:10.1021/jm00106a030

Reference yield:

: 79815-20-6,78348-24-0
(S)-indoline-2-carboxylic acid

: 94062-52-9,82717-91-7
(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid phenylmethyl ester 4-methylbenzenesulfonate

Guidance literature:: Multi-step reaction with 2 steps

1: 66 percent / H₂ / 10percent Pd/C / acetic acid / 18 h / 50 °C / 36775.4 Torr

2: 93 percent / toluene / 4 h / Heating

With hydrogen; palladium on activated charcoal; In acetic acid; toluene;
DOI:10.1021/jm00106a030