Sitagliptin S-Isomer

Base Information Edit

Chemical Name:Sitagliptin S-Isomer
CAS No.:823817-55-6
Molecular Formula:C₁₆H₁₅F₆N₅O
Molecular Weight:407.318
Hs Code.:
UNII:WQC5W43W24
Nikkaji Number:J3.271.252E
Mol file:823817-55-6.mol

Synonyms:Sitagliptin S-Isomer;823817-55-6;(S)-SITAGLIPTIN;WQC5W43W24;(3S)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;(3S)-3-Amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)-1-butanone;(3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(S)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;1,2,4-Triazolo(4,3-a)pyrazine, 7-((3S)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydro-3-(trifluoromethyl)-;1-Butanone, 3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)-, (3S)-;SITAGLIPTIN, (S)-;UNII-WQC5W43W24;SCHEMBL1289311;BCPP000068;AKOS025401481;Sitagliptin phosphate impurity A [EP];AC-1940;A899986;EN300-20322838;SITAGLIPTIN PHOSPHATE IMPURITY A [EP IMPURITY];(2S)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;(3S)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(S)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-(2,4,5-trifluorophenyl)butan-2-amine

Suppliers and Price of Sitagliptin S-Isomer

Supply Marketing:Edit

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

American Custom Chemicals Corporation
SITAGLIPTIN S-ISOMER 95.00%
5MG
$ 505.31

Total 5 raw suppliers

Chemical Property of Sitagliptin S-Isomer Edit

Chemical Property:

Boiling Point:529.9±60.0 °C(Predicted)
PKA:7.20±0.10(Predicted)
PSA：77.04000
Density:1.61±0.1 g/cm3(Predicted)
LogP:2.65470
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:4
Exact Mass:407.11807909
Heavy Atom Count:28
Complexity:566

Purity/Quality:

NLT 98% ^*data from raw suppliers

SITAGLIPTIN S-ISOMER 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
Isomeric SMILES:C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@H](CC3=CC(=C(C=C3F)F)F)N

Technology Process of Sitagliptin S-Isomer

There total 257 articles about Sitagliptin S-Isomer 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: 96.7%

: 1306610-49-0
C₂₃H₂₁F₆N₅O

: 486460-32-6,823817-55-6
sitagliptin

Guidance literature:: With Pt/Al₂O₃; hydrogen; acetic acid; In methanol; at 20 ℃; Autoclave; Large scale;

Reference yield: 96.5%

: 486460-00-8,922178-94-7
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

: 762240-92-6
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

: 486460-32-6,823817-55-6
sitagliptin

Guidance literature:: (3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid; With triethylamine; In dichloromethane; for 0.166667h;

With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In dichloromethane; at 25 - 30 ℃; for 4h;

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride; Further stages;