ABT-239

CAT: 1568-C04686-5mgSize: 5 mgDry Ice: NoHazardous: No

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CAT#:1568-C04686-5mgSize:5 mg

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CAS Number

460746-46-7

Additionnal Information

ABT-239 is a novel, highly efficacious, non-imidazole class of H3R antagonist and a transient receptor potential vanilloid type 1 (TRPV1) antagonist.

Storage Conditions

3 years-20°C powder 2 years-80°C in solvent

Chemical Information

Benzonitrile, 4-(2-(2-((2r)-2-methyl-1-pyrrolidinyl)ethyl)-5-benzofuranyl)-

CAS Number	460746-46-7
PubChem CID	9818903
IUPAC Name	4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
Molecular Formula	C22H22N2O
Molecular Weight	330.4
XLogP	4.9
Topological Polar Surface Area	40.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	490

SMILES

C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1

InChIKey

KFHYZKCRXNRKRC-MRXNPFEDSA-N

Chemical Structure

2D Structure

CAS: 460746-46-7

CID: 9818903

Formula: C22H22N2O

MW: 330.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	330.4
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	330.173213330
Monoisotopic Mass	330.173213330
Topological Polar Surface Area	40.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	490
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes