Tiotropium bromide hydrate
TL;DR: Tiotropium bromide hydrate (CAS 139404-48-1) is a chemical compound with molecular formula C96H152O45 and molecular weight 2024.9606 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Tiotropium bromide hydrate, 2-[(1-methylpropyl)dithio]-1H-imidazole, [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Technical Specifications
| Molecular Formula | C96H152O45 |
| Molecular Weight | 2024.9606 g/mol |
| XLogP | -2.6 |
| Topological Polar Surface Area (TPSA) | 703.0 Ų |
| Hydrogen Bond Donors | 24 |
| Hydrogen Bond Acceptors | 45 |
| Rotatable Bonds | 36 |
| Exact Mass | 2025.9639 Da |
| Heavy Atoms | 141 |
| Complexity | 4330.0 |
| SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O |
| InChIKey | KVQWKAYXWSDOEQ-UHFFFAOYSA-N |
Product Description
Applications: Tiotropium bromide hydrate is used in organic synthesis and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Tiotropium bromide hydrate (CAS 139404-48-1) is a fine chemical with the molecular formula C96H152O45 and a molecular weight of 2024.96 g/mol. Synonyms include Tiotropium bromide hydrate and 2-[(1-methylpropyl)dithio]-1H-imidazole.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Tiotropium bromide hydrate
Property Insights of Tiotropium bromide hydrate
The XLogP value of -2.6 indicates that Tiotropium bromide hydrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 703.0 Ų indicates high polarity, suggesting Tiotropium bromide hydrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tiotropium bromide hydrate has 24 hydrogen bond donor(s) and 45 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Tiotropium bromide hydrate?
The CAS number of Tiotropium bromide hydrate is 139404-48-1.
What is the molecular formula of Tiotropium bromide hydrate?
The molecular formula of Tiotropium bromide hydrate is C96H152O45.
What is the molecular weight of Tiotropium bromide hydrate?
The molecular weight of Tiotropium bromide hydrate is 2024.9606 g/mol.
What are the applications of Tiotropium bromide hydrate?
Tiotropium bromide hydrate is used in organic synthesis and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS,...
Where can I buy Tiotropium bromide hydrate?
You can request a quote for Tiotropium bromide hydrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Tiotropium bromide hydrate?
Yes, CoreyChem provides custom synthesis services for Tiotropium bromide hydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.