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Ipratropium Bromide Monohydrate

CAT: 0572-TRC-I740500-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I740500-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
66985-17-9
Synonyms
(3-endo,8-syn)-3-(3-Hydroxy-1-oxo-2-phenylpropyl)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane Bromode Monohydrate; Atropine Isopropyl Bromide;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OCC(C1=CC=CC=C1)C(O[C@H]2C[C@H]3CC[C@@H](C2)[N@@+]3(C)C(C)C)=O.[Br-].O
Molecular Formula
C20H32BrNO4
Molecular Weight
430.38
InChI
InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;
Additionnal Information
IUPAC name: (1R,3r,5S,8r)-3-((3-hydroxy-2-phenylpropanoyl)oxy)-8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide hydrate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ipratropium bromide hydrate

Ipratropium bromide hydrate is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent and a muscarinic antagonist. It contains an ipratropium bromide.

CAS Number66985-17-9
PubChem CID16738693
IUPAC Name[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
Molecular FormulaC20H32BrNO4
Molecular Weight430.4
Topological Polar Surface Area47.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity430
SMILES
CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
InChI
InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18?,19?,21?;;
InChIKey
KEWHKYJURDBRMN-XFQAGIBXSA-M
Chemical Structure
2D Structure
2D structure of Ipratropium bromide hydrate
CAS: 66985-17-9
CID: 16738693
Formula: C20H32BrNO4
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass429.15147
Monoisotopic Mass429.15147
Topological Polar Surface Area47.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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