Physicochemical Properties
| Molecular Formula | C25H25CLF6N6O2 |
| Molecular Weight | 590.95 |
| Exact Mass | 590.163 |
| CAS # | 1339954-75-4 |
| Related CAS # | Sitagliptin fenilalanil;1339955-03-1 |
| PubChem CID | 168265396 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 40 |
| Complexity | 846 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C(C1=NN=C2CN(CCN21)C(=O)C[C@H](NC(=O)[C@@H](N)CC1C=CC=CC=1)CC1C=C(C(=CC=1F)F)F)(F)(F)F.Cl |
| InChi Key | LZDQVWZJBLFZSN-PXPMWPIZSA-N |
| InChi Code | InChI=1S/C25H24F6N6O2.ClH/c26-17-12-19(28)18(27)10-15(17)9-16(33-23(39)20(32)8-14-4-2-1-3-5-14)11-22(38)36-6-7-37-21(13-36)34-35-24(37)25(29,30)31;/h1-5,10,12,16,20H,6-9,11,13,32H2,(H,33,39);1H/t16-,20+;/m1./s1 |
| Chemical Name | (2S)-2-amino-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-phenylpropanamide;hydrochloride |
| Synonyms | Sitagliptin fenilalanil hydrochloride; 1339954-75-4; Sitagliptin fenilalanil (hydrochloride); HY-147401A; DA-77863; CS-0676211; (2S)-2-amino-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-phenylpropanamide;hydrochloride |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| Targets | DPP-4 (dipeptidyl aminopeptidase 4) |
| References |
[1]. International Nonproprietary Names for Pharmaceutical Substances (INN). WHO Drug Information, Vol. 36, No. 2, 2022. |
Solubility Data
| Solubility (In Vitro) | DMSO: 25 mg/mL (42.30 mM ) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.52 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6922 mL | 8.4610 mL | 16.9219 mL | |
| 5 mM | 0.3384 mL | 1.6922 mL | 3.3844 mL | |
| 10 mM | 0.1692 mL | 0.8461 mL | 1.6922 mL |