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Axamozide

CAT: 0013-GTR19195518-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195518-01Size:25 mg
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Description
Axamozide
CAS Number
85076-06-8
Smiles
O=C1NC2=CC (Cl) =CC=C2N1C3CCN (CC3) CC4OC=5C=CC=CC5OC4
Molecular Formula
C21H22ClN3O3
Molecular Weight
399.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Axamozide
CAS Number85076-06-8
PubChem CID170359
IUPAC Name6-chloro-3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazol-2-one
Molecular FormulaC21H22ClN3O3
Molecular Weight399.9
XLogP4.7
Topological Polar Surface Area54
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity571
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)
InChIKey
WFJWTVCUKPPEOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Axamozide
CAS: 85076-06-8
CID: 170359
Formula: C21H22ClN3O3
MW: 399.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.9
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass399.1349693
Monoisotopic Mass399.1349693
Topological Polar Surface Area54 Ų
Heavy Atom Count28
Formal Charge0
Complexity571
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

Alternative Products

CatalogName
T30235-01Axamozide

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