1-(beta,gamma-Epoxypropyl)-8-bromotheobromine
TL;DR: 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine (CAS 2040-22-4) is a chemical compound with molecular formula C10H11BrN4O3 and molecular weight 314.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-bromo-3,7-dimethyl-1-(oxiran-2-ylmethyl)purine-2,6-dione
Also Known As: Sid 770303, KST-1B1533, 1-(, A,, A-epoxypropyl)-8-bromotheobromine
| Molecular Formula | C10H11BrN4O3 |
|---|---|
| Molecular Weight | 314.00 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 71.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 314.00146 |
| Heavy Atoms | 18 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 2040-22-4 |
|---|---|
| SMILES | CN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3CO3)C |
| InChIKey | DERCBYABBPFWFG-UHFFFAOYSA-N |
Product Overview
1-(beta,gamma-Epoxypropyl)-8-bromotheobromine (CAS 2040-22-4), with molecular formula C10H11BrN4O3 and molecular weight 314.00 g/mol. IUPAC: 8-bromo-3,7-dimethyl-1-(oxiran-2-ylmethyl)purine-2,6-dione.
Chemical Property Profile of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine
Property Insights of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine. The TPSA of 71.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine. Following Lipinski's Rule of Five, 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine 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 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine?
The CAS number of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine is 2040-22-4.
What is the molecular formula of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine?
The molecular formula of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine is C10H11BrN4O3.
What is the molecular weight of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine?
The molecular weight of 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine is 314.00 g/mol.
Where can I buy 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine?
You can request a quote for 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine?
Yes, KEHONG BIO provides custom synthesis services for 1-(beta,gamma-Epoxypropyl)-8-bromotheobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.