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ABT-418

CAT: 0931-T26529-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26529-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
147402-53-7
Target
Others, Endogenous Metabolite
Related Pathways
Metabolism, Others
Bioactivity
ABT-418, a nicotinic acetylcholine receptor (nAchR) agonist, is used potentially for the treatment of attention deficit disorder.
Smiles
CN1[C@@H](CCC1)C2=CC(C)=NO2
Molecular Formula
C9H14N2O
Molecular Weight
166.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole

structure in first source

CAS Number147402-53-7
PubChem CID119380
IUPAC Name3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
Molecular FormulaC9H14N2O
Molecular Weight166.22
XLogP1.2
Topological Polar Surface Area29.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity163
SMILES
CC1=NOC(=C1)[C@@H]2CCCN2C
InChI
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKey
ILLGYRJAYAAAEW-QMMMGPOBSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole
CAS: 147402-53-7
CID: 119380
Formula: C9H14N2O
MW: 166.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.22
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass166.110613074
Monoisotopic Mass166.110613074
Topological Polar Surface Area29.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity163
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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Alternative Products

CatalogName
GTR19198330-01ABT-418
HY-105170B-01ABT-418 (hydrochloride)
MBS387999-01ABT-418 HCl
MBS5765985ABT-418 hydrochloride
A13688-100ABT-418 HCl 100mg
A13688-25ABT-418 HCl 25mg
A13688-50ABT-418 HCl 50mg
A13688-10ABT-418 HCl 10mg
A13688-2ABT-418 HCl 2mg
A13688-5ABT-418 HCl 5mg

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