Bitolterol mesylateProduct ingredient for Bitolterol
- Name
- Bitolterol mesylate
- Drug Entry
- Bitolterol
Bitolterol mesylate was used to treat bronchospasms in asthma and COPD. It is a beta-2-adrenergic receptor agonist. Bitolterol was withdrawn from the market by Elan Pharmaceuticals in 2001.
- Accession Number
- DBSALT002788
- Structure
- Synonyms
- 4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate mesylate / 4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate methanesulfonate / 4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate mesylate / Bitolterol mesilat / Bitolterol mesilate / Bitolterol methanesulfonate / Bitolterol methanesulfonate salt
- External IDs
- Win 32,784 / Win-32784
- UNII
- 4E53T3611U
- CAS Number
- 30392-41-7
- Weight
- Average: 557.66
Monoisotopic: 557.208338265 - Chemical Formula
- C29H35NO8S
- InChI Key
- HODFCFXCOMKRCG-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)
- IUPAC Name
- 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyloxy)phenyl 4-methylbenzoate; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C
- External Links
- KEGG Drug
- D00684
- ChemSpider
- 32524
- ChEBI
- 3134
- ChEMBL
- CHEMBL1200405
- Wikipedia
- Bitolterol
- Predicted Properties
Property Value Source Water Solubility 0.00048 mg/mL ALOGPS logP 4.69 ALOGPS logP 6.3 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 14 Chemaxon pKa (Strongest Basic) 9.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.86 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 132.76 m3·mol-1 Chemaxon Polarizability 52.17 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon