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Rac-Sitagliptin Acetate

CAT: 1596-AR-S10546-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10546-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2137530-88-0
Synonyms
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, acetate (1:1)
Molecular Formula
C16H15F6N5O. C2H4O2
Molecular Weight
407.32 60.05
API Name
Sitagliptin

Chemical Information

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; acetic acid
CAS Number2137530-88-0
PubChem CID74930499
IUPAC Nameacetic acid;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
Molecular FormulaC18H19F6N5O3
Molecular Weight467.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity597
SMILES
CC(=O)O.C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
InChI
InChI=1S/C16H15F6N5O.C2H4O2/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;1-2(3)4/h4,6,9H,1-3,5,7,23H2;1H3,(H,3,4)
InChIKey
QNZXUPWGBGAKRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 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; acetic acid
CAS: 2137530-88-0
CID: 74930499
Formula: C18H19F6N5O3
MW: 467.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass467.13920846
Monoisotopic Mass467.13920846
Topological Polar Surface Area114 Ų
Heavy Atom Count32
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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