o-Bromomethylbenzoylcholine iodide
TL;DR: o-Bromomethylbenzoylcholine iodide (CAS 54399-05-2) is a chemical compound with molecular formula C13H19BrINO2 and molecular weight 426.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(bromomethyl)benzoyl]oxyethyl-trimethylazanium iodide
Also Known As: o-Bromomethylbenzoylcholine iodide, Ethanaminium,N,N-trimethyl-, iodide, 2-[2-(bromomethyl)benzoyl]oxyethyl-trimethylazanium iodide, 2-[2-(bromomethyl)benzoyl]oxyethyl-trimethylazanium,iodide, 2-{[2-(Bromomethyl)benzoyl]oxy}-N,N,N-trimethylethan-1-aminium iodide
| Molecular Formula | C13H19BrINO2 |
|---|---|
| Molecular Weight | 426.96 g/mol |
| LogP | -0.5515 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 426.9644 |
| Heavy Atoms | 18 |
| Complexity | 250.0 |
Chemical Identifiers
| CAS Number | 54399-05-2 |
|---|---|
| SMILES | C[N+](C)(C)CCOC(=O)C1=CC=CC=C1CBr.[I-] |
| InChIKey | IEZXZDCKMZQWHZ-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
o-Bromomethylbenzoylcholine iodide (CAS 54399-05-2), with molecular formula C13H19BrINO2 and molecular weight 426.96 g/mol. IUPAC: 2-[2-(bromomethyl)benzoyl]oxyethyl-trimethylazanium iodide.
Chemical Property Profile of o-Bromomethylbenzoylcholine iodide
Property Insights of o-Bromomethylbenzoylcholine iodide
The XLogP value of -0.5515 indicates that o-Bromomethylbenzoylcholine iodide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 26.3 Ų, o-Bromomethylbenzoylcholine iodide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, o-Bromomethylbenzoylcholine iodide has 0 hydrogen bond donor(s) and 3 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 o-Bromomethylbenzoylcholine iodide?
The CAS number of o-Bromomethylbenzoylcholine iodide is 54399-05-2.
What is the molecular formula of o-Bromomethylbenzoylcholine iodide?
The molecular formula of o-Bromomethylbenzoylcholine iodide is C13H19BrINO2.
What is the molecular weight of o-Bromomethylbenzoylcholine iodide?
The molecular weight of o-Bromomethylbenzoylcholine iodide is 426.96 g/mol.
Where can I buy o-Bromomethylbenzoylcholine iodide?
You can request a quote for o-Bromomethylbenzoylcholine iodide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for o-Bromomethylbenzoylcholine iodide?
Yes, KEHONG BIO provides custom synthesis services for o-Bromomethylbenzoylcholine iodide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.