Dihydrochloride
TL;DR: Dihydrochloride (CAS 79712-53-1) is a chemical compound with molecular formula C23H33ClN6O3S and molecular weight 508.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
Also Known As: Dihydrochloride, TAZIFYLLINE HYDROCHLORIDE, Tazifylline hydrochloride [USAN], LN 2974, (+-)-7-(2-Hydroxy-3-(4-(3-(phenylthio)propyl)-1-piperazinyl)propyl)theophylline dihydrochloride
| Molecular Formula | C23H33ClN6O3S |
|---|---|
| Molecular Weight | 508.20 g/mol |
| LogP | 1.02 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 508.20233 |
| Heavy Atoms | 34 |
| Complexity | 671.0 |
Chemical Identifiers
| CAS Number | 79712-53-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O.Cl |
| InChIKey | QAGJABVPPQBKQB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dihydrochloride (CAS 79712-53-1), with molecular formula C23H33ClN6O3S and molecular weight 508.20 g/mol. IUPAC: 7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
Chemical Property Profile of Dihydrochloride
Property Insights of Dihydrochloride
The XLogP value of 1.02 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydrochloride. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dihydrochloride. Following Lipinski's Rule of Five, Dihydrochloride has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydrochloride?
The CAS number of Dihydrochloride is 79712-53-1.
What is the molecular formula of Dihydrochloride?
The molecular formula of Dihydrochloride is C23H33ClN6O3S.
What is the molecular weight of Dihydrochloride?
The molecular weight of Dihydrochloride is 508.20 g/mol.
Where can I buy Dihydrochloride?
You can request a quote for Dihydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Dihydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.