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Adafenoxate

CAT: 0931-T29638-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T29638-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82168-26-1
Target
Others
Related Pathways
Others
Bioactivity
Adafenoxate is an intelligent compound related to centrophenoxine.
Smiles
O=C(OCCNC12CC3CC(CC(C3)C1)C2)COC4=CC=C(Cl)C=C4
Molecular Formula
C20H26ClNO3
Molecular Weight
363.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Adafenoxate

structure given in first source

CAS Number82168-26-1
PubChem CID64517
IUPAC Name2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate
Molecular FormulaC20H26ClNO3
Molecular Weight363.9
XLogP4.7
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity434
SMILES
C1C2CC3CC1CC(C2)(C3)NCCOC(=O)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2
InChIKey
PLSMXIQMWYSHIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adafenoxate
CAS: 82168-26-1
CID: 64517
Formula: C20H26ClNO3
MW: 363.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.9
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass363.1601214
Monoisotopic Mass363.1601214
Topological Polar Surface Area47.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-106489Adafenoxate

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