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(S)-N-Methyl Pregabalin

CAT: 0572-TRC-M326015-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M326015-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1155843-61-0
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
CNC[C@@H](CC(C)C)CC(=O)O
Molecular Formula
C9H19NO2
Molecular Weight
173.25
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(3S)-5-Methyl-3-((methylamino)methyl)hexanoic acid
CAS Number1155843-61-0
PubChem CID29984342
IUPAC Name(3S)-5-methyl-3-(methylaminomethyl)hexanoic acid
Molecular FormulaC9H19NO2
Molecular Weight173.25
XLogP-1
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity134
SMILES
CC(C)C[C@@H](CC(=O)O)CNC
InChI
InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKey
MADUVMLGQASXOK-QMMMGPOBSA-N
Chemical Structure
2D Structure
2D structure of (3S)-5-Methyl-3-((methylamino)methyl)hexanoic acid
CAS: 1155843-61-0
CID: 29984342
Formula: C9H19NO2
MW: 173.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.25
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass173.141578849
Monoisotopic Mass173.141578849
Topological Polar Surface Area49.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity134
Isotope Atom Count0
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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