Pregabalin-D4

CAT: 1299-RM-P180777-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P180777-01Size:10 mg

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CAS Number

1276197-54-6

Synonyms

Pregabalin-d4

Molecular Formula

C8H13D4NO2

Molecular Weight

163.25

Target Alternative Name

Pregabalin

Product Name Synonym

Pregabalin-d4

Chemical Information

(S)-Pregabalin-d4

CAS Number	1276197-54-6
PubChem CID	119025505
IUPAC Name	(3S)-3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
Molecular Formula	C8H17NO2
Molecular Weight	163.25
XLogP	-1.6
Topological Polar Surface Area	63.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	123

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

CAS: 1276197-54-6

CID: 119025505

Formula: C8H17NO2

MW: 163.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	163.25
XLogP3	-1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	163.151035769
Monoisotopic Mass	163.151035769
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	123
Isotope Atom Count	4
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-O-06883	Pregabalin-d4
TRC-P704792-5MG	(S)-Pregabalin-d4
166458	S-Pregabalin-d4
166278	Rac-Pregabalin-d4
GTR19153859-01	Pregabalin
AR-P00995-01	Pregabalin Lactam (Pregabalin EP Impurity A)
AR-P02753-01	(R) -Pregabalin (Pregabalin EP Impurity B)
019923	(R) -Pregabalin
288831-01	Rac-pregabalin
T0531-01	Intermediate of Pregabalin