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Butropium Bromide

CAT: 0572-TRC-B690080-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B690080-5MGSize:5 mg
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CAS Number
29025-14-7
Synonyms
8-Azoniabicyclo[3.2.1]octane, 8-[(4-butoxyphenyl)methyl]-3-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-8-methyl-, bromide (1:1), (3-endo)-; 1αH,5αH-Tropanium, 8-(p-butoxybenzyl)-3α-hydroxy-, bromide, (-)-tropate (8CI); 8-Azoniabicyclo[3.2.1]octane, 8-[(4-butoxyphenyl)methyl]-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-, bromide, [3(S)-endo]- (9CI); (p-Butoxybenzyl)hyoscyaminium bromide; BHB; Butropium bromide; Coliopan; N-(Butoxybenzyl)hyoscyamine bromide
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
[Br-].CCCCOc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2C[C@H](C3)OC(=O)[C@H](CO)c4ccccc4)cc1
Molecular Formula
C28 H38 N O4 . Br
Molecular Weight
532.51
InChI
InChI=1S/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,26+,27-,29?;/m1./s1
Additionnal Information
IUPAC name: [(1R,5S)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Butropium bromide

Butropium bromide is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a butropium.

CAS Number29025-14-7
PubChem CID656592
IUPAC Name[(1S,5R)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
Molecular FormulaC28H38BrNO4
Molecular Weight532.5
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity597
SMILES
CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
InChI
InChI=1S/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,26?,27-,29?;/m1./s1
InChIKey
JABDOYKGZCPHPX-LVJITLAUSA-M
Chemical Structure
2D Structure
2D structure of Butropium bromide
CAS: 29025-14-7
CID: 656592
Formula: C28H38BrNO4
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass531.19842
Monoisotopic Mass531.19842
Topological Polar Surface Area55.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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