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ASP9133

CAT: 0931-T71541-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T71541-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1047677-07-5
Target
Others
Related Pathways
Others
Bioactivity
ASP9133 is a long-acting muscarinic antagonist (LAMA) which shows more selective inhibition of bronchoconstriction against salivation and more rapid onset of action than tiotropium bromide.
Smiles
O(C(NC1=C(SC=N1)C2=CC(Cl)=CC=C2)=O)C34CC[N+](C)(CC3)CC4.[Br-]
Molecular Formula
C18H21BrClN3O2S
Molecular Weight
458.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[[[[5-(3-Chlorophenyl)-4-thiazolyl]amino]carbonyl]oxy]-1-methyl-1-Azoniabicyclo[2.2.2]octane bromide
CAS Number1047677-07-5
PubChem CID25006206
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(3-chlorophenyl)-1,3-thiazol-4-yl]carbamate bromide
Molecular FormulaC18H21BrClN3O2S
Molecular Weight458.8
Topological Polar Surface Area79.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity496
SMILES
C[N+]12CCC(CC1)(CC2)OC(=O)NC3=C(SC=N3)C4=CC(=CC=C4)Cl.[Br-]
InChI
InChI=1S/C18H20ClN3O2S.BrH/c1-22-8-5-18(6-9-22,7-10-22)24-17(23)21-16-15(25-12-20-16)13-3-2-4-14(19)11-13;/h2-4,11-12H,5-10H2,1H3;1H
InChIKey
DBUMGCWJJZWUEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[[[5-(3-Chlorophenyl)-4-thiazolyl]amino]carbonyl]oxy]-1-methyl-1-Azoniabicyclo[2.2.2]octane bromide
CAS: 1047677-07-5
CID: 25006206
Formula: C18H21BrClN3O2S
MW: 458.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass457.02264
Monoisotopic Mass457.02264
Topological Polar Surface Area79.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity496
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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