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Hexbutinol

CAT: 0013-GTR19209366-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209366-02Size:50 mg
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Description
Hexbutinol is a muscarinic receptor antagonist. This small molecule is utilized in research to investigate cholinergic signaling pathways, with applications in both in vitro binding assays and in vivo studies of autonomic nervous system function.
CAS Number
117828-61-2
Smiles
C (C#CCN1CCCCC1) (O) (C2CCCCC2) C3=CC=CC=C3
Molecular Formula
C21H29NO
Molecular Weight
311.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hexbutinol

inhibitor of muscarinic receptors; structure given in first source; RN given is for (+-)-isomer

CAS Number117828-61-2
PubChem CID124435
IUPAC Name1-cyclohexyl-1-phenyl-4-piperidin-1-ylbut-2-yn-1-ol
Molecular FormulaC21H29NO
Molecular Weight311.5
XLogP4.4
Topological Polar Surface Area23.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity416
SMILES
C1CCC(CC1)C(C#CCN2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
InChIKey
IXXCPZGOFVCPCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexbutinol
CAS: 117828-61-2
CID: 124435
Formula: C21H29NO
MW: 311.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.5
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass311.224914549
Monoisotopic Mass311.224914549
Topological Polar Surface Area23.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity416
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
T71315-01Hexbutinol
MBS5813613Hexbutinol methiodide

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