Theophylline calcium salicylate
TL;DR: Theophylline calcium salicylate (CAS 129-98-6) is a chemical compound with molecular formula C14H12CaN4O5 and molecular weight 356.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
calcium;1,3-dimethyl-7H-purine-2,6-dione;2-oxidobenzoate
Also Known As: THEOPHYLLINE CALCIUM SALICYLATE, THEOPHYLLINE CALCIUM SALICYLATE [VANDF], THEOPHYLLINE CALCIUM SALICYLATE [WHO-DD], Salicylic acid, calcium salt (1:1), compd. with theophylline (1:1), IUPAC: Calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidobenzoate
| Molecular Formula | C14H12CaN4O5 |
|---|---|
| Molecular Weight | 356.04 g/mol |
| LogP | -2.2968 |
| Topological Polar Surface Area | 135.87 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 356.04337 |
| Heavy Atoms | 24 |
| Complexity | 988.7289 |
Chemical Identifiers
| CAS Number | 129-98-6 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC=C(C(=C1)C(=O)[O-])[O-].[Ca+2] |
Product Overview
Theophylline calcium salicylate (CAS 129-98-6), with molecular formula C14H12CaN4O5 and molecular weight 356.04 g/mol. IUPAC: calcium;1,3-dimethyl-7H-purine-2,6-dione;2-oxidobenzoate.
Chemical Property Profile of Theophylline calcium salicylate
Property Insights of Theophylline calcium salicylate
The XLogP value of -2.2968 indicates that Theophylline calcium salicylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 135.87 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline calcium salicylate. Following Lipinski's Rule of Five, Theophylline calcium salicylate has 1 hydrogen bond donor(s) and 6 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 Theophylline calcium salicylate?
The CAS number of Theophylline calcium salicylate is 129-98-6.
What is the molecular formula of Theophylline calcium salicylate?
The molecular formula of Theophylline calcium salicylate is C14H12CaN4O5.
What is the molecular weight of Theophylline calcium salicylate?
The molecular weight of Theophylline calcium salicylate is 356.04 g/mol.
Where can I buy Theophylline calcium salicylate?
You can request a quote for Theophylline calcium salicylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline calcium salicylate?
Yes, KEHONG BIO provides custom synthesis services for Theophylline calcium salicylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.