1-(3-Bromopropyl)theobromine
TL;DR: 1-(3-Bromopropyl)theobromine (CAS 6493-10-3) is a chemical compound with molecular formula C10H13BrN4O2 and molecular weight 300.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-bromopropyl)-3,7-dimethylpurine-2,6-dione
Also Known As: 1-(3-Bromopropyl)theobromine, Pentoxifylline Impurity 25, 1-(3-bromopropyl)-3,7-dimethylpurine-2,6-dione, 1-(3-Bromopropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione, 1-(3-bromopropyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C10H13BrN4O2 |
|---|---|
| Molecular Weight | 300.02 g/mol |
| LogP | 0.2187 |
| Topological Polar Surface Area | 61.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 300.0222 |
| Heavy Atoms | 17 |
| Complexity | 667.2213 |
Chemical Identifiers
| CAS Number | 6493-10-3 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCBr |
Product Overview
1-(3-Bromopropyl)theobromine (CAS 6493-10-3), with molecular formula C10H13BrN4O2 and molecular weight 300.02 g/mol. IUPAC: 1-(3-bromopropyl)-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of 1-(3-Bromopropyl)theobromine
Property Insights of 1-(3-Bromopropyl)theobromine
The XLogP value of 0.2187 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(3-Bromopropyl)theobromine. The TPSA of 61.82 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(3-Bromopropyl)theobromine. Following Lipinski's Rule of Five, 1-(3-Bromopropyl)theobromine has 0 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 1-(3-Bromopropyl)theobromine?
The CAS number of 1-(3-Bromopropyl)theobromine is 6493-10-3.
What is the molecular formula of 1-(3-Bromopropyl)theobromine?
The molecular formula of 1-(3-Bromopropyl)theobromine is C10H13BrN4O2.
What is the molecular weight of 1-(3-Bromopropyl)theobromine?
The molecular weight of 1-(3-Bromopropyl)theobromine is 300.02 g/mol.
Where can I buy 1-(3-Bromopropyl)theobromine?
You can request a quote for 1-(3-Bromopropyl)theobromine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(3-Bromopropyl)theobromine?
Yes, KEHONG BIO provides custom synthesis services for 1-(3-Bromopropyl)theobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.