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Pregabalin Impurity 55

CAT: 1299-RM-P180755-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P180755-02Size:25 mg
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CAS Number
185815-59-2
Synonyms
4-isobutyldihydro-2H-pyran-2,6 (3H) -dione
Molecular Formula
C9H14O3
Molecular Weight
170.21
Target Alternative Name
Pregabalin
Product Name Synonym
4-isobutyldihydro-2H-pyran-2,6 (3H) -dione

Chemical Information

Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione
CAS Number185815-59-2
PubChem CID11480690
IUPAC Name4-(2-methylpropyl)oxane-2,6-dione
Molecular FormulaC9H14O3
Molecular Weight170.21
XLogP1.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity180
SMILES
CC(C)CC1CC(=O)OC(=O)C1
InChI
InChI=1S/C9H14O3/c1-6(2)3-7-4-8(10)12-9(11)5-7/h6-7H,3-5H2,1-2H3
InChIKey
XLSGYCWYKZCYCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione
CAS: 185815-59-2
CID: 11480690
Formula: C9H14O3
MW: 170.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.21
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass170.094294304
Monoisotopic Mass170.094294304
Topological Polar Surface Area43.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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