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BChE-IN-23

CAT: 0013-GTR19235559-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235559-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BChE-IN-23 (compound 2a) is a potent butyrylcholinesterase (BChE) inhibitor with an IC50 of 21 nM. It is a valuable research tool for Alzheimer's disease studies, applicable in both in vitro enzymatic assays and in vivo model research to investigate BChE's role in AD pathology.
CAS Number
2020357-32-6
Field of Research
Neuroscience, Signal Transduction
Smiles
O=C1NCCCC2=C1C=3C=C (F) C=CC3N2CCC=4C=CC=CC4
Molecular Formula
C20H19FN2O
Molecular Weight
322.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BChE-IN-23
CAS Number2020357-32-6
PubChem CID134131934
IUPAC Name9-fluoro-6-(2-phenylethyl)-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
Molecular FormulaC20H19FN2O
Molecular Weight322.4
XLogP3.7
Topological Polar Surface Area34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity451
SMILES
C1CC2=C(C3=C(N2CCC4=CC=CC=C4)C=CC(=C3)F)C(=O)NC1
InChI
InChI=1S/C20H19FN2O/c21-15-8-9-17-16(13-15)19-18(7-4-11-22-20(19)24)23(17)12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,24)
InChIKey
CCBXYVOCHXEAGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BChE-IN-23
CAS: 2020357-32-6
CID: 134131934
Formula: C20H19FN2O
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass322.14814140
Monoisotopic Mass322.14814140
Topological Polar Surface Area34 Ų
Heavy Atom Count24
Formal Charge0
Complexity451
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

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