8-nitrotheobromine
TL;DR: 8-nitrotheobromine (CAS 91448-32-7) is a chemical compound with molecular formula C7H7N5O4 and molecular weight 225.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,7-dimethyl-8-nitropurine-2,6-dione
Also Known As: 8-nitrotheobromine, starbld0011173, 3,7-dimethyl-8-nitropurine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-nitro-, 3,7-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C7H7N5O4 |
|---|---|
| Molecular Weight | 225.05 g/mol |
| LogP | -1.1315 |
| Topological Polar Surface Area | 115.82 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 225.0498 |
| Heavy Atoms | 16 |
| Complexity | 705.8611 |
Chemical Identifiers
| CAS Number | 91448-32-7 |
|---|---|
| SMILES | CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)NC2=O)C |
Product Overview
8-nitrotheobromine (CAS 91448-32-7), with molecular formula C7H7N5O4 and molecular weight 225.05 g/mol. IUPAC: 3,7-dimethyl-8-nitropurine-2,6-dione.
Chemical Property Profile of 8-nitrotheobromine
Property Insights of 8-nitrotheobromine
The XLogP value of -1.1315 indicates that 8-nitrotheobromine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 115.82 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-nitrotheobromine. Following Lipinski's Rule of Five, 8-nitrotheobromine has 1 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-nitrotheobromine?
The CAS number of 8-nitrotheobromine is 91448-32-7.
What is the molecular formula of 8-nitrotheobromine?
The molecular formula of 8-nitrotheobromine is C7H7N5O4.
What is the molecular weight of 8-nitrotheobromine?
The molecular weight of 8-nitrotheobromine is 225.05 g/mol.
Where can I buy 8-nitrotheobromine?
You can request a quote for 8-nitrotheobromine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-nitrotheobromine?
Yes, KEHONG BIO provides custom synthesis services for 8-nitrotheobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.