8-Nitrocaffeine
TL;DR: 8-Nitrocaffeine (CAS 42297-40-5) is a chemical compound with molecular formula C8H9N5O4 and molecular weight 239.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-nitropurine-2,6-dione
Also Known As: 8-nitrocaffeine, 8-Nitro-Coffein, 1,3,7-trimethyl-8-nitropurine-2,6-dione, 8-Nitro-1,3,7-trimethylxanthine, KST-1B5132
| Molecular Formula | C8H9N5O4 |
|---|---|
| Molecular Weight | 239.07 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 239.06546 |
| Heavy Atoms | 17 |
| Complexity | 394.0 |
Chemical Identifiers
| CAS Number | 42297-40-5 |
|---|---|
| SMILES | CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)N(C2=O)C)C |
| InChIKey | HNQLZWWCPPXHFX-UHFFFAOYSA-N |
Product Overview
8-Nitrocaffeine (CAS 42297-40-5), with molecular formula C8H9N5O4 and molecular weight 239.07 g/mol. IUPAC: 1,3,7-trimethyl-8-nitropurine-2,6-dione.
Chemical Property Profile of 8-Nitrocaffeine
Property Insights of 8-Nitrocaffeine
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Nitrocaffeine. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Nitrocaffeine. Following Lipinski's Rule of Five, 8-Nitrocaffeine has 0 hydrogen bond donor(s) and 5 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 8-Nitrocaffeine?
The CAS number of 8-Nitrocaffeine is 42297-40-5.
What is the molecular formula of 8-Nitrocaffeine?
The molecular formula of 8-Nitrocaffeine is C8H9N5O4.
What is the molecular weight of 8-Nitrocaffeine?
The molecular weight of 8-Nitrocaffeine is 239.07 g/mol.
Where can I buy 8-Nitrocaffeine?
You can request a quote for 8-Nitrocaffeine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Nitrocaffeine?
Yes, KEHONG BIO provides custom synthesis services for 8-Nitrocaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.