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rac-Pregabalin

CAT: 0572-TRC-P704800-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P704800-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128013-69-4
Synonyms
rac-Pregabalin; Hexanoic acid, 3-(aminomethyl)-5-methyl-; 3-(Aminomethyl)-5-methylhexanoic acid; (+/-)-Pregabalin
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
CC(C)CC(CN)CC(=O)O
Molecular Formula
C8 H17 N O2
Molecular Weight
159.23
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)
Additionnal Information
IUPAC name: 3-(aminomethyl)-5-methylhexanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-(Aminomethyl)-5-methylhexanoic acid

See also: Pregabalin (annotation moved to).

CAS Number128013-69-4
PubChem CID4715169
IUPAC Name3-(aminomethyl)-5-methylhexanoic acid
Molecular FormulaC8H17NO2
Molecular Weight159.23
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
CC(C)CC(CC(=O)O)CN
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)
InChIKey
AYXYPKUFHZROOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Aminomethyl)-5-methylhexanoic acid
CAS: 128013-69-4
CID: 4715169
Formula: C8H17NO2
MW: 159.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.23
XLogP3-1.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass159.125928785
Monoisotopic Mass159.125928785
Topological Polar Surface Area63.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity123
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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288831-01Rac-pregabalin
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