Butropium bromideProduct ingredient for Butropium
- Name
- Butropium bromide
- Drug Entry
- Butropium
- Accession Number
- DBSALT003090
- Structure
Structure for Butropium bromide (DBSALT003090)
- Synonyms
- Bromure de butropium / Bromuro de butropio / Butoxybenzyl hyoscyamine / Butropii bromidum / Butropium bromide
- External IDs
- 249-375-4
- UNII
- R3K4503MV7
- CAS Number
- 29025-14-7
- Weight
- Average: 532.519
Monoisotopic: 531.198422 - Chemical Formula
- C28H38BrNO4
- InChI Key
- JABDOYKGZCPHPX-XSCYYCMVSA-M
- 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
- IUPAC Name
- (1R,3R,5S)-8-[(4-butoxyphenyl)methyl]-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
- SMILES
- [Br-].CCCCOC1=CC=C(C[N+]2(C)[C@H]3CC[C@@H]2C[C@@H](C3)OC(=O)[C@H](CO)C2=CC=CC=C2)C=C1
- External Links
- Predicted Properties
Property Value Source Water Solubility 6.59e-05 mg/mL ALOGPS logP 2.32 ALOGPS logP 0.3 Chemaxon logS -6.9 ALOGPS pKa (Strongest Acidic) 15.14 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 141.68 m3·mol-1 Chemaxon Polarizability 52.16 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon