DSSTox_CID_9359
TL;DR: DSSTox_CID_9359 (CAS 50922-31-1) is a chemical compound with molecular formula C15H16ClN5O4 and molecular weight 365.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pyridin-3-ylmethyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;hydrochloride
Also Known As: DSSTox_CID_9359, Theophylline 7 acetate de nicotinol HCl [French], Theophylline 7 acetate de nicotinol HCl, pyridin-3-ylmethyl2- acetatehydrochloride, Theophyllinyl-7 ethanoate de pyridine-3 methanol chlorhydrate
| Molecular Formula | C15H16ClN5O4 |
|---|---|
| Molecular Weight | 365.09 g/mol |
| LogP | -0.0061 |
| Topological Polar Surface Area | 97.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 365.08908 |
| Heavy Atoms | 25 |
| Complexity | 528.0 |
Chemical Identifiers
| CAS Number | 50922-31-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)OCC3=CN=CC=C3.Cl |
| InChIKey | TWLYHAYCGQAQJW-UHFFFAOYSA-N |
Product Overview
DSSTox_CID_9359 (CAS 50922-31-1), with molecular formula C15H16ClN5O4 and molecular weight 365.09 g/mol. IUPAC: pyridin-3-ylmethyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;hydrochloride.
Chemical Property Profile of DSSTox_CID_9359
Property Insights of DSSTox_CID_9359
The XLogP value of -0.0061 indicates that DSSTox_CID_9359 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 97.6 Ų falls within the moderate polarity range, balancing permeability and solubility for DSSTox_CID_9359. Following Lipinski's Rule of Five, DSSTox_CID_9359 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 DSSTox_CID_9359?
The CAS number of DSSTox_CID_9359 is 50922-31-1.
What is the molecular formula of DSSTox_CID_9359?
The molecular formula of DSSTox_CID_9359 is C15H16ClN5O4.
What is the molecular weight of DSSTox_CID_9359?
The molecular weight of DSSTox_CID_9359 is 365.09 g/mol.
Where can I buy DSSTox_CID_9359?
You can request a quote for DSSTox_CID_9359 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for DSSTox_CID_9359?
Yes, KEHONG BIO provides custom synthesis services for DSSTox_CID_9359 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.