7-Acetonyl-8-bromotheophylline
TL;DR: 7-Acetonyl-8-bromotheophylline (CAS 19977-31-2) 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-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
Also Known As: 7-acetonyl-8-bromotheophylline, BAS 02080989, 8-bromo-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione, 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione, 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-1H-purine-2,6(3H,7H)-dione
| Molecular Formula | C10H11BrN4O3 |
|---|---|
| Molecular Weight | 314.00 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 75.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 314.00146 |
| Heavy Atoms | 18 |
| Complexity | 416.0 |
Chemical Identifiers
| CAS Number | 19977-31-2 |
|---|---|
| SMILES | CC(=O)CN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C |
| InChIKey | ZZTWXVKYKRBBRD-UHFFFAOYSA-N |
Product Overview
7-Acetonyl-8-bromotheophylline (CAS 19977-31-2), with molecular formula C10H11BrN4O3 and molecular weight 314.00 g/mol. IUPAC: 8-bromo-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione.
Chemical Property Profile of 7-Acetonyl-8-bromotheophylline
Property Insights of 7-Acetonyl-8-bromotheophylline
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Acetonyl-8-bromotheophylline. The TPSA of 75.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Acetonyl-8-bromotheophylline. Following Lipinski's Rule of Five, 7-Acetonyl-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 7-Acetonyl-8-bromotheophylline?
The CAS number of 7-Acetonyl-8-bromotheophylline is 19977-31-2.
What is the molecular formula of 7-Acetonyl-8-bromotheophylline?
The molecular formula of 7-Acetonyl-8-bromotheophylline is C10H11BrN4O3.
What is the molecular weight of 7-Acetonyl-8-bromotheophylline?
The molecular weight of 7-Acetonyl-8-bromotheophylline is 314.00 g/mol.
Where can I buy 7-Acetonyl-8-bromotheophylline?
You can request a quote for 7-Acetonyl-8-bromotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Acetonyl-8-bromotheophylline?
Yes, KEHONG BIO provides custom synthesis services for 7-Acetonyl-8-bromotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.