3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane bromide monohydrate CAS#: 66985-17-9; ChemWhat Code: 44111

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane bromide monohydrate
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 StructureStructure of Ipratropium Bromide CAS 66985-17-9
CAS Registry Number 66985-17-9
EINECS Number244-873-8
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonymsipratropium bromide monohydrate
Molecular FormulaC20H32BrNO4
Molecular Weight430.383
InChIInChI=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?;;
InChI KeyKEWHKYJURDBRMN-XSAPEOHZSA-M
Canonical SMILESCC(C)[N+]1(C)[C@@H]2CC[C@H]1CC@@Hc1ccccc1)C2.O.[Br-]
Patent Information
No data available

Physical Data

AppearanceWhite or almost white, crystalline powder
SolubilitySoluble in water
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Density, g·cm-3Measurement Temperature, °CType (Density)
1.36219.84crystallographic
1.24-190
1.24

Spectra

No data available

Route of Synthesis (ROS)

No data available

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (93.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P317, P330, P337+P317, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageStore in cool place, keep container tightly closed in a dry and well-ventilated place.
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight430.382
logP2.903
HBA4
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)46.53
Rotatable Bond (RotB)6
Matching Veber Rules2
Use Pattern
Ipratropium bromide is a classic anticholinergic bronchodilator, primarily used in the treatment of respiratory diseases.

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