丁基東莨菪鹼
TL;DR: 丁基東莨菪鹼 (CAS 149-64-4) is a chemical compound with molecular formula C21H30BrNO4 and molecular weight 439.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁基東莨菪鹼
[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate bromide
Also Known As: Butylhyoscine, Sporamin, Buscolamin, Buscolysin, Buscolysine
| Molecular Formula | C21H30BrNO4 |
|---|---|
| Molecular Weight | 439.14 g/mol |
| LogP | -0.76 |
| Topological Polar Surface Area | 59.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 439.13583 |
| Heavy Atoms | 27 |
| Complexity | 500.0 |
Chemical Identifiers
| CAS Number | 149-64-4 |
|---|---|
| SMILES | CCCC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-] |
| InChIKey | HOZOZZFCZRXYEK-GXLSIKBRSA-M |
Product Overview
丁基東莨菪鹼 (CAS 149-64-4), with molecular formula C21H30BrNO4 and molecular weight 439.14 g/mol. IUPAC: [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate bromide.
Chemical Property Profile of 丁基東莨菪鹼
Property Insights of 丁基東莨菪鹼
The XLogP value of -0.76 indicates that 丁基東莨菪鹼 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 59.1 Ų, 丁基東莨菪鹼 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁基東莨菪鹼 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 丁基東莨菪鹼?
The CAS number of 丁基東莨菪鹼 is 149-64-4.
What is the molecular formula of 丁基東莨菪鹼?
The molecular formula of 丁基東莨菪鹼 is C21H30BrNO4.
What is the molecular weight of 丁基東莨菪鹼?
The molecular weight of 丁基東莨菪鹼 is 439.14 g/mol.
Where can I buy 丁基東莨菪鹼?
You can request a quote for 丁基東莨菪鹼 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁基東莨菪鹼?
Yes, KEHONG BIO provides custom synthesis services for 丁基東莨菪鹼 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.