Bethanidine
TL;DR: Bethanidine (CAS 2181-76-2) is a chemical compound with molecular formula C18H16N2O8 and molecular weight 388.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate
Also Known As: Bethanidine, Betanidin, J1.889.951E, (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-1-[2-[(2S)-2,6-Dicarboxy-1,2,3,4-tetrahydropyridine-4-ylidene]ethylidene]-2-carboxylato-5,6-dihydroxyindoline-1-ium
| Molecular Formula | C18H16N2O8 |
|---|---|
| Molecular Weight | 388.09 g/mol |
| LogP | -1.1714 |
| Topological Polar Surface Area | 170.23 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 388.09067 |
| Heavy Atoms | 28 |
| Complexity | 976.04285 |
Chemical Identifiers
| CAS Number | 2181-76-2 |
|---|---|
| SMILES | C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O |
Product Overview
Bethanidine (CAS 2181-76-2), with molecular formula C18H16N2O8 and molecular weight 388.09 g/mol. IUPAC: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate.
Chemical Property Profile of Bethanidine
Property Insights of Bethanidine
The XLogP value of -1.1714 indicates that Bethanidine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 170.23 Ų indicates high polarity, suggesting Bethanidine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bethanidine has 5 hydrogen bond donor(s) and 7 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 Bethanidine?
The CAS number of Bethanidine is 2181-76-2.
What is the molecular formula of Bethanidine?
The molecular formula of Bethanidine is C18H16N2O8.
What is the molecular weight of Bethanidine?
The molecular weight of Bethanidine is 388.09 g/mol.
Where can I buy Bethanidine?
You can request a quote for Bethanidine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bethanidine?
Yes, KEHONG BIO provides custom synthesis services for Bethanidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.