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Sofpironium tosylate

CAT: 0931-T201492-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201492-01Size:10 mg
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CAS Number
2409055-48-5
Bioactivity
Sofpironium (BBI 4000) tosylate is an anticholinergic agent used in the study of primary axillary hyperhidrosis (PAH) . It functions by inhibiting the M3 muscarinic receptors in the exocrine glands of the application site, thereby reducing sweat production. Additionally, Sofpironium tosylate exhibits high affinity for other muscarinic subtypes M1, M2, M4, and M5.
Smiles
S(=O)(=O)([O-])C1=CC=C(C)C=C1.[C@@](C(O[C@H]1C[N+](CC(OCC)=O)(C)CC1)=O)(O)(C2CCCC2)C3=CC=CC=C3
Molecular Formula
C29H39NO8S
Molecular Weight
561.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CAS Number2409055-48-5
PubChem CID176419303
IUPAC Name[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
Molecular FormulaC29H39NO8S
Molecular Weight561.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity748
SMILES
CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI
InChI=1S/C22H32NO5.C7H8O3S/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t19-,22+,23?;/m1./s1
InChIKey
HKOLUULUFDVPNB-JOFREBOKSA-M
Chemical Structure
2D Structure
2D structure of [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CAS: 2409055-48-5
CID: 176419303
Formula: C29H39NO8S
MW: 561.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight561.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass561.23963838
Monoisotopic Mass561.23963838
Topological Polar Surface Area138 Ų
Heavy Atom Count39
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-167849Sofpironium (tosylate)
GTR19241290-01Sofpironium tosylate
JH917205Sofpironium
MBS5764869Sofpironium bromide
HY-109013-01Sofpironium (bromide)
CS-O-59383Sofpironium bromide-d3
CS-O-57449Sofpironium (BBI-4010)
CS-O-59390Sofpironium bromide-d5 (Ethoxy-d5)
CS-O-59385Sofpironium bromide-d5 (phenyl-d5)
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