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Saxagliptin Cyclic Amidine Impurity

CAT: 1596-AR-S01163-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S01163-01Size:25 Units
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CAS Number
1350800-76-8
Synonyms
(1aS,4S,6aR,7aS) -6-Amino-1,1a,4,6a,7,7a-hexahydro-4- (3-hydroxytricyclo[3.3.1.13,7]dec-1-yl) -3H-Cyclopropa[4,5]pyrrolo[1,2-a]pyrazin-3-one; Saxaglyptin Cyclic Amidine Impurity
Molecular Formula
C18H25N3O2
Molecular Weight
315.42
API Name
Saxagliptin

Chemical Information

(1aS,4S,6aR,7aS)-6-Amino-1,1a,4,6a,7,7a-hexahydro-4-(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)-3H-cyclopropa(4,5)pyrrolo(1,2-a)pyrazin-3-one
CAS Number1350800-76-8
PubChem CID117972167
IUPAC Name(2S,4S,6R,9S)-7-amino-9-(3-hydroxy-1-adamantyl)-1,8-diazatricyclo[4.4.0.02,4]dec-7-en-10-one
Molecular FormulaC18H25N3O2
Molecular Weight315.4
XLogP0.7
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity630
SMILES
C1[C@@H]2[C@H]1N3[C@H](C2)C(=N[C@H](C3=O)C45CC6CC(C4)CC(C6)(C5)O)N
InChI
InChI=1S/C18H25N3O2/c19-15-13-3-11-2-12(11)21(13)16(22)14(20-15)17-4-9-1-10(5-17)7-18(23,6-9)8-17/h9-14,23H,1-8H2,(H2,19,20)/t9?,10?,11-,12-,13+,14+,17?,18?/m0/s1
InChIKey
BSTUQELPQUGWCG-YGADWWLDSA-N
Chemical Structure
2D Structure
2D structure of (1aS,4S,6aR,7aS)-6-Amino-1,1a,4,6a,7,7a-hexahydro-4-(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)-3H-cyclopropa(4,5)pyrrolo(1,2-a)pyrazin-3-one
CAS: 1350800-76-8
CID: 117972167
Formula: C18H25N3O2
MW: 315.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass315.19467705
Monoisotopic Mass315.19467705
Topological Polar Surface Area78.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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