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Sitagliptin Monohydrochloride Monohydrate

CAT: 0572-TRC-S491050-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S491050-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
862156-92-1
Synonyms
7-[(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine Monohydrochloride Monohydrate
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
O.Cl.N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F
Molecular Formula
C16H15F6N5O . HCl . H2O
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Sitagliptin hydrochloride monohydrate

See also: Sitagliptin (annotation moved to).

CAS Number862156-92-1
PubChem CID91827430
IUPAC Name(3R)-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;hydrate;hydrochloride
Molecular FormulaC16H18ClF6N5O2
Molecular Weight461.79
Topological Polar Surface Area78
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity566
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.O.Cl
InChI
InChI=1S/C16H15F6N5O.ClH.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;;/h4,6,9H,1-3,5,7,23H2;1H;1H2/t9-;;/m1../s1
InChIKey
YPULIQLVSSZRST-KLQYNRQASA-N
Chemical Structure
2D Structure
2D structure of Sitagliptin hydrochloride monohydrate
CAS: 862156-92-1
CID: 91827430
Formula: C16H18ClF6N5O2
MW: 461.79
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.79
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass461.1053215
Monoisotopic Mass461.1053215
Topological Polar Surface Area78 Ų
Heavy Atom Count30
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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