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(S)-Pregabalin-d4

CAT: 0572-TRC-P704792-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P704792-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1276197-54-6
Synonyms
(3S)-3-(Aminomethyl-d2)-5-methylhexanoic-2,2-d2 acid; Pregabalin-d4; Pregabalin-D4 (4-aminobutanoic-2,2,4,4-D4); (S)-(+)-Pregabalin-d4 (aminomethyl-d2; hexanoic-2,2-d2 acid); (3S)-3-[Amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
[2H]C([2H])(N)[C@@H](CC(C)C)C([2H])([2H])C(=O)O
Molecular Formula
C8 D4 H13 N O2
Molecular Weight
163.2507
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1/i4D2,5D2
Additionnal Information
IUPAC name: (3S)-3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

(S)-Pregabalin-d4
CAS Number1276197-54-6
PubChem CID119025505
IUPAC Name(3S)-3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
Molecular FormulaC8H17NO2
Molecular Weight163.25
XLogP-1.6
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity123
SMILES
[2H]C([2H])([C@H](CC(C)C)C([2H])([2H])N)C(=O)O
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1/i4D2,5D2
InChIKey
AYXYPKUFHZROOJ-LCCDPTQESA-N
Chemical Structure
2D Structure
2D structure of (S)-Pregabalin-d4
CAS: 1276197-54-6
CID: 119025505
Formula: C8H17NO2
MW: 163.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.25
XLogP3-1.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass163.151035769
Monoisotopic Mass163.151035769
Topological Polar Surface Area63.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity123
Isotope Atom Count4
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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