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A331440

CAT: 0013-GTR19198371-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198371-03Size:100 mg
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Description
A331440 is a small molecule modulator of the histamine H3 receptor and L-histidine. It serves as a research tool for investigating H3 receptor function in neurological and inflammatory processes, with applications in both in vitro binding assays and in vivo behavioral studies.
CAS Number
392338-13-5
Field of Research
Immunology & Inflammation, Neuroscience, Pharmacology & Drug Discovery
Smiles
O (CCCN1C[C@H] (N (C) C) CC1) C2=CC=C (C=C2) C3=CC=C (C#N) C=C3
Molecular Formula
C22H27N3O
Molecular Weight
349.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A-331440
CAS Number392338-13-5
PubChem CID9884746
IUPAC Name4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile
Molecular FormulaC22H27N3O
Molecular Weight349.5
XLogP3.9
Topological Polar Surface Area39.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity455
SMILES
CN(C)[C@@H]1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H27N3O/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19/h4-11,21H,3,12-15,17H2,1-2H3/t21-/m1/s1
InChIKey
FXIPXWLVYIHFEP-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of A-331440
CAS: 392338-13-5
CID: 9884746
Formula: C22H27N3O
MW: 349.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass349.215412493
Monoisotopic Mass349.215412493
Topological Polar Surface Area39.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity455
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

Alternative Products

CatalogName
MBS5776215A331440

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