3-Pyridine methanol theophylline acetate
TL;DR: 3-Pyridine methanol theophylline acetate (CAS 58965-65-4) is a chemical compound with molecular formula C15H17N5O5 and molecular weight 347.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol
Also Known As: 3-Pyridine methanol theophylline acetate, Theophylline acetate de 3-pyridinemethanol, Theophylline acetate de 3-pyridinemethanol [French], 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with 3-pyridinemethanol (1:1), 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid; pyridin-3-ylmethanol
| Molecular Formula | C15H17N5O5 |
|---|---|
| Molecular Weight | 347.12 g/mol |
| LogP | -0.9078 |
| Topological Polar Surface Area | 132.24 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 347.12296 |
| Heavy Atoms | 25 |
| Complexity | 1002.8094 |
Chemical Identifiers
| CAS Number | 58965-65-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1=CC(=CN=C1)CO |
Product Overview
3-Pyridine methanol theophylline acetate (CAS 58965-65-4), with molecular formula C15H17N5O5 and molecular weight 347.12 g/mol. IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol.
Chemical Property Profile of 3-Pyridine methanol theophylline acetate
Property Insights of 3-Pyridine methanol theophylline acetate
The XLogP value of -0.9078 indicates that 3-Pyridine methanol theophylline acetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 132.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Pyridine methanol theophylline acetate. Following Lipinski's Rule of Five, 3-Pyridine methanol theophylline acetate has 2 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 3-Pyridine methanol theophylline acetate?
The CAS number of 3-Pyridine methanol theophylline acetate is 58965-65-4.
What is the molecular formula of 3-Pyridine methanol theophylline acetate?
The molecular formula of 3-Pyridine methanol theophylline acetate is C15H17N5O5.
What is the molecular weight of 3-Pyridine methanol theophylline acetate?
The molecular weight of 3-Pyridine methanol theophylline acetate is 347.12 g/mol.
Where can I buy 3-Pyridine methanol theophylline acetate?
You can request a quote for 3-Pyridine methanol theophylline acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Pyridine methanol theophylline acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Pyridine methanol theophylline acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.