Esoxybutynin Free Base

CAT: 0931-T71268-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T71268-01Size:25 mg

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CAS Number

119618-22-3

Target

Others

Related Pathways

Others

Bioactivity

Esoxybutynin Free Base is (S) -enantiomer of oxybutynin. Esoxybutynin Free Base exerts antimuscarinic properties. Racemic oxybutynin is used clinically to treat urinary incontinence. Sepracor was developing (S) -oxybutynin, a single-isomer version of Alza's Ditropan (racemic oxybutynin), a muscarinic acetylcholine receptor antagonist, as a potential treatment for urinary incontinence.

Smiles

[C@](C(OCC#CCN(CC)CC)=O)(O)(C1CCCCC1)C2=CC=CC=C2

Molecular Formula

C22H31NO3

Molecular Weight

357.49

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Esoxybutynin

Esoxybutynin is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a local anaesthetic, a calcium channel blocker and a muscarinic antagonist. It is an enantiomer of a (R)-oxybutynin.

CAS Number	119618-22-3
PubChem CID	206530
IUPAC Name	4-(diethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
Molecular Formula	C22H31NO3
Molecular Weight	357.5
XLogP	4.2
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	26
Formal Charge	0
Complexity	490

SMILES

CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1

InChIKey

XIQVNETUBQGFHX-JOCHJYFZSA-N

Chemical Structure

2D Structure

CAS: 119618-22-3

CID: 206530

Formula: C22H31NO3

MW: 357.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	357.5
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	357.23039385
Monoisotopic Mass	357.23039385
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	26
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

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