1,7-二甲基黄嘌呤
TL;DR: 1,7-二甲基黄嘌呤 (CAS 611-59-6) is a chemical compound with molecular formula C7H8N4O2 and molecular weight 180.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,7-二甲基黄嘌呤
1,7-dimethyl-3H-purine-2,6-dione
Also Known As: paraxanthine, 1,7-Dimethylxanthine, p-Xanthine, Caffeine Impurity F, Caffeine Impurity 5
| Molecular Formula | C7H8N4O2 |
|---|---|
| Molecular Weight | 180.06 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 180.06473 |
| Heavy Atoms | 13 |
| Complexity | 267.0 |
| Melting Point | 351 - 352 °C |
| Solubility | >27 [ug/mL] (The mean of the results at pH 7.4) |
Chemical Identifiers
| CAS Number | 611-59-6 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2)C |
| InChIKey | QUNWUDVFRNGTCO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,7-二甲基黄嘌呤 (CAS 611-59-6), with molecular formula C7H8N4O2 and molecular weight 180.06 g/mol. IUPAC: 1,7-dimethyl-3H-purine-2,6-dione.
Chemical Property Profile of 1,7-二甲基黄嘌呤
Property Insights of 1,7-二甲基黄嘌呤
The XLogP value of -0.2 indicates that 1,7-二甲基黄嘌呤 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,7-二甲基黄嘌呤. Following Lipinski's Rule of Five, 副黄嘌呤 has 1 hydrogen bond donor(s) and 3 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 副黄嘌呤?
The CAS number of 副黄嘌呤 is 611-59-6.
What is the molecular formula of 副黄嘌呤?
The molecular formula of 副黄嘌呤 is C7H8N4O2.
What is the molecular weight of 副黄嘌呤?
The molecular weight of 副黄嘌呤 is 180.06 g/mol.
Where can I buy 副黄嘌呤?
You can request a quote for 副黄嘌呤 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 副黄嘌呤?
Yes, KEHONG BIO provides custom synthesis services for 副黄嘌呤 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.