RefChem:870860
TL;DR: RefChem:870860 (CAS 68016-07-9) is a chemical compound with molecular formula C17H18NNaO9S and molecular weight 435.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 1-[2-hydroxy-3-[4-[hydroxy(sulfonato)methyl]-2-methoxyphenoxy]propyl]pyridin-1-ium-3-carboxylate
Also Known As: N-3-(2-Methoxy-4-carboxaldehydephenoxy)-2-hydroxypropylnicotinic acid betaine sodium bisulfite, Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)-2-methoxyphenoxy)propyl)-, inner salt, monosodium salt, N-3-(2-Methoxy-4-carboxaldehydephenoxy)-2-hydroxypropylnicotinic acid betaine, sodium bisulfite, Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)-2-methoxyphenoxy)propyl)-, inner salt, sodium salt (1:1), sodium 1-(2-hydroxy-3-{4-[hydroxy(sulfonato)methyl]-2-methoxyphenoxy}propyl)pyridinium-3-carboxylate
| Molecular Formula | C17H18NNaO9S |
|---|---|
| Molecular Weight | 435.06 g/mol |
| LogP | -4.67 |
| Topological Polar Surface Area | 169.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 435.06 |
| Heavy Atoms | 29 |
| Complexity | 589.0 |
Chemical Identifiers
| CAS Number | 68016-07-9 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)C(O)S(=O)(=O)[O-])OCC(C[N+]2=CC=CC(=C2)C(=O)[O-])O.[Na+] |
| InChIKey | FLUHPABUEFAKIV-UHFFFAOYSA-M |
Product Overview
RefChem:870860 (CAS 68016-07-9), with molecular formula C17H18NNaO9S and molecular weight 435.06 g/mol. IUPAC: sodium 1-[2-hydroxy-3-[4-[hydroxy(sulfonato)methyl]-2-methoxyphenoxy]propyl]pyridin-1-ium-3-carboxylate.
Chemical Property Profile of RefChem:870860
Property Insights of RefChem:870860
The XLogP value of -4.67 indicates that RefChem:870860 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 169.0 Ų indicates high polarity, suggesting RefChem:870860 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:870860 has 2 hydrogen bond donor(s) and 9 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 RefChem:870860?
The CAS number of RefChem:870860 is 68016-07-9.
What is the molecular formula of RefChem:870860?
The molecular formula of RefChem:870860 is C17H18NNaO9S.
What is the molecular weight of RefChem:870860?
The molecular weight of RefChem:870860 is 435.06 g/mol.
Where can I buy RefChem:870860?
You can request a quote for RefChem:870860 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:870860?
Yes, KEHONG BIO provides custom synthesis services for RefChem:870860 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.