3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
TL;DR: 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride (CAS 5892-18-2) is a chemical compound with molecular formula C8H11ClN4O2 and molecular weight 230.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Also Known As: Caffeine, hydrochloride, Caffeine monohydrochloride, Caffeine monohydrochloride (8CI), 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride, 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;chloride
| Molecular Formula | C8H11ClN4O2 |
|---|---|
| Molecular Weight | 230.06 g/mol |
| LogP | -5.09 |
| Topological Polar Surface Area | 57.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 230.05705 |
| Heavy Atoms | 15 |
| Complexity | 385.0 |
Chemical Identifiers
| CAS Number | 5892-18-2 |
|---|---|
| SMILES | C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[Cl-] |
| InChIKey | VDHPYBVMFNLZQG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride (CAS 5892-18-2), with molecular formula C8H11ClN4O2 and molecular weight 230.06 g/mol. IUPAC: 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride.
Chemical Property Profile of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
Property Insights of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
The XLogP value of -5.09 indicates that 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 57.4 Ų, 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride has 1 hydrogen bond donor(s) and 4 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 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride?
The CAS number of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride is 5892-18-2.
What is the molecular formula of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride?
The molecular formula of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride is C8H11ClN4O2.
What is the molecular weight of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride?
The molecular weight of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride is 230.06 g/mol.
Where can I buy 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride?
You can request a quote for 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride?
Yes, KEHONG BIO provides custom synthesis services for 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.