Nereistoxin dicyanate hydrogen oxalate
TL;DR: Nereistoxin dicyanate hydrogen oxalate (CAS 2585-36-6) is a chemical compound with molecular formula C9H13N3O4S2 and molecular weight 291.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate;oxalic acid
Also Known As: Nereistoxin dicyanate hydrogen oxalate, 2-(Dimethylamino)trimethylenethiocyanate oxalate, Thiocyanic acid, 2-(dimethylamino)trimethylene ester, oxalate (1:1), Thiocyanic acid, 2-(dimethylamino)-1,3-propanediyl ester, ethanedioate (1:1), [2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate,oxalic acid
| Molecular Formula | C9H13N3O4S2 |
|---|---|
| Molecular Weight | 291.03 g/mol |
| LogP | 0.50076 |
| Topological Polar Surface Area | 176.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 291.03476 |
| Heavy Atoms | 18 |
| Complexity | 261.0 |
Chemical Identifiers
| CAS Number | 2585-36-6 |
|---|---|
| SMILES | CN(C)C(CSC#N)CSC#N.C(=O)(C(=O)O)O |
| InChIKey | KFAKDFWYTSNRQT-UHFFFAOYSA-N |
Product Overview
Nereistoxin dicyanate hydrogen oxalate (CAS 2585-36-6), with molecular formula C9H13N3O4S2 and molecular weight 291.03 g/mol. IUPAC: [2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate;oxalic acid.
Chemical Property Profile of Nereistoxin dicyanate hydrogen oxalate
Property Insights of Nereistoxin dicyanate hydrogen oxalate
The XLogP value of 0.50076 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nereistoxin dicyanate hydrogen oxalate. The TPSA of 176.0 Ų indicates high polarity, suggesting Nereistoxin dicyanate hydrogen oxalate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Nereistoxin dicyanate hydrogen oxalate 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 Nereistoxin dicyanate hydrogen oxalate?
The CAS number of Nereistoxin dicyanate hydrogen oxalate is 2585-36-6.
What is the molecular formula of Nereistoxin dicyanate hydrogen oxalate?
The molecular formula of Nereistoxin dicyanate hydrogen oxalate is C9H13N3O4S2.
What is the molecular weight of Nereistoxin dicyanate hydrogen oxalate?
The molecular weight of Nereistoxin dicyanate hydrogen oxalate is 291.03 g/mol.
Where can I buy Nereistoxin dicyanate hydrogen oxalate?
You can request a quote for Nereistoxin dicyanate hydrogen oxalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nereistoxin dicyanate hydrogen oxalate?
Yes, KEHONG BIO provides custom synthesis services for Nereistoxin dicyanate hydrogen oxalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.