p-Ethylbenzoylmethyl-8-bromotheophylline
TL;DR: p-Ethylbenzoylmethyl-8-bromotheophylline (CAS 96885-28-8) is a chemical compound with molecular formula C17H17BrN4O3 and molecular weight 404.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
Also Known As: p-Ethylbenzoylmethyl-8-bromotheophylline, 1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-1,3-dimethyl-7-(2-(4-ethylphenyl)-2-oxoethyl)-, 3,7-Dihydro-8-bromo-1,3-dimethyl-7-(2-(4-ethylphenyl)-2-oxoethyl)-1H-purine-2,6-dione, 8-Bromo-7-(2-(4-ethylphenyl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C17H17BrN4O3 |
|---|---|
| Molecular Weight | 404.05 g/mol |
| LogP | 1.6415 |
| Topological Polar Surface Area | 78.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 404.0484 |
| Heavy Atoms | 25 |
| Complexity | 1090.254 |
Chemical Identifiers
| CAS Number | 96885-28-8 |
|---|---|
| SMILES | CCC1=CC=C(C=C1)C(=O)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C |
Product Overview
p-Ethylbenzoylmethyl-8-bromotheophylline (CAS 96885-28-8), with molecular formula C17H17BrN4O3 and molecular weight 404.05 g/mol. IUPAC: 8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of p-Ethylbenzoylmethyl-8-bromotheophylline
Property Insights of p-Ethylbenzoylmethyl-8-bromotheophylline
The XLogP value of 1.6415 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Ethylbenzoylmethyl-8-bromotheophylline. The TPSA of 78.89 Ų falls within the moderate polarity range, balancing permeability and solubility for p-Ethylbenzoylmethyl-8-bromotheophylline. Following Lipinski's Rule of Five, p-Ethylbenzoylmethyl-8-bromotheophylline has 0 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 p-Ethylbenzoylmethyl-8-bromotheophylline?
The CAS number of p-Ethylbenzoylmethyl-8-bromotheophylline is 96885-28-8.
What is the molecular formula of p-Ethylbenzoylmethyl-8-bromotheophylline?
The molecular formula of p-Ethylbenzoylmethyl-8-bromotheophylline is C17H17BrN4O3.
What is the molecular weight of p-Ethylbenzoylmethyl-8-bromotheophylline?
The molecular weight of p-Ethylbenzoylmethyl-8-bromotheophylline is 404.05 g/mol.
Where can I buy p-Ethylbenzoylmethyl-8-bromotheophylline?
You can request a quote for p-Ethylbenzoylmethyl-8-bromotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Ethylbenzoylmethyl-8-bromotheophylline?
Yes, KEHONG BIO provides custom synthesis services for p-Ethylbenzoylmethyl-8-bromotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.