丁溴东莨菪碱
TL;DR: 丁溴东莨菪碱 (CAS 7182-53-8) is a chemical compound with molecular formula C21H30NO4+ and molecular weight 360.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁溴东莨菪碱
(9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
Also Known As: Butylscopolamine, Butylscopolamine BR, (-)-Scopolamine,n-Butyl-, bromide, 9-Butyl-7-(3-hydroxy-2-phenyl-propionyloxy)-9-methyl-3-oxa-9-azonia-tricyclo[3.3.1.0*2,4*]nonane; bromide(N-butyl scopolamine bromide), 9-Butyl-7-(3-hydroxy-2-phenyl-propionyloxy)-9-methyl-3-oxa-9-azonia-tricyclo[3.3.1.0*2,4*]nonane; bromide(scopolamine butyl bromide)
| Molecular Formula | C21H30NO4+ |
|---|---|
| Molecular Weight | 360.22 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 59.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 360.21747 |
| Heavy Atoms | 26 |
| Complexity | 500.0 |
Chemical Identifiers
| CAS Number | 7182-53-8 |
|---|---|
| SMILES | CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C |
| InChIKey | YBCNXCRZPWQOBR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁溴东莨菪碱 (CAS 7182-53-8), with molecular formula C21H30NO4+ and molecular weight 360.22 g/mol. IUPAC: (9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate.
Chemical Property Profile of 丁溴东莨菪碱
Property Insights of 丁溴东莨菪碱
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁溴东莨菪碱. With a topological polar surface area (TPSA) of 59.1 Ų, 丁溴东莨菪碱 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butylscopolamine BR has 1 hydrogen bond donor(s) and 4 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 Butylscopolamine BR?
The CAS number of Butylscopolamine BR is 7182-53-8.
What is the molecular formula of Butylscopolamine BR?
The molecular formula of Butylscopolamine BR is C21H30NO4+.
What is the molecular weight of Butylscopolamine BR?
The molecular weight of Butylscopolamine BR is 360.22 g/mol.
Where can I buy Butylscopolamine BR?
You can request a quote for Butylscopolamine BR directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butylscopolamine BR?
Yes, KEHONG BIO provides custom synthesis services for Butylscopolamine BR and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.