RefChem:71400
TL;DR: RefChem:71400 (CAS 88431-48-5) is a chemical compound with molecular formula C14H15N4Na3O9 and molecular weight 452.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione
Also Known As: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, IUPAC: Trisodium; 2-hydroxypropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione, trisodium; 2-hydroxypropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione, Sodium 2-hydroxypropane-1,2,3-tricarboxylate--1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione (3/1/1), RefChem:71400
| Molecular Formula | C14H15N4Na3O9 |
|---|---|
| Molecular Weight | 452.05 g/mol |
| LogP | -15.2699 |
| Topological Polar Surface Area | 199.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 2 |
| Exact Mass | 452.05322 |
| Heavy Atoms | 30 |
| Complexity | 504.0 |
Chemical Identifiers
| CAS Number | 88431-48-5 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+] |
| InChIKey | LNFCSFMHLJNWEK-UHFFFAOYSA-K |
Product Overview
RefChem:71400 (CAS 88431-48-5), with molecular formula C14H15N4Na3O9 and molecular weight 452.05 g/mol. IUPAC: trisodium;2-hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of RefChem:71400
Property Insights of RefChem:71400
The XLogP value of -15.2699 indicates that RefChem:71400 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 199.0 Ų indicates high polarity, suggesting RefChem:71400 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:71400 has 1 hydrogen bond donor(s) and 10 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:71400?
The CAS number of RefChem:71400 is 88431-48-5.
What is the molecular formula of RefChem:71400?
The molecular formula of RefChem:71400 is C14H15N4Na3O9.
What is the molecular weight of RefChem:71400?
The molecular weight of RefChem:71400 is 452.05 g/mol.
Where can I buy RefChem:71400?
You can request a quote for RefChem:71400 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:71400?
Yes, KEHONG BIO provides custom synthesis services for RefChem:71400 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.