C11H12BrClN4O2
TL;DR: C11H12BrClN4O2 (CAS 113577-81-4) is a chemical compound with molecular formula C11H12BrClN4O2 and molecular weight 345.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-bromo-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
Also Known As: BAS 00363883, 8-bromo-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione, (E)-8-bromo-7-(3-chlorobut-2-en-1-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 7-((2E)-3-chlorobut-2-enyl)-8-bromo-1,3-dimethyl-1,3,7-trihydropurine-2,6-dion e, 8-Bromo-7-(3-chloro-but-2-enyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
| Molecular Formula | C11H12BrClN4O2 |
|---|---|
| Molecular Weight | 345.98 g/mol |
| LogP | 1.3388 |
| Topological Polar Surface Area | 61.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 345.98322 |
| Heavy Atoms | 19 |
| Complexity | 795.5988 |
Chemical Identifiers
| CAS Number | 113577-81-4 |
|---|---|
| SMILES | C/C(=C\CN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C)/Cl |
Product Overview
C11H12BrClN4O2 (CAS 113577-81-4), with molecular formula C11H12BrClN4O2 and molecular weight 345.98 g/mol. IUPAC: 8-bromo-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of C11H12BrClN4O2
Property Insights of C11H12BrClN4O2
The XLogP value of 1.3388 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C11H12BrClN4O2. The TPSA of 61.82 Ų falls within the moderate polarity range, balancing permeability and solubility for C11H12BrClN4O2. Following Lipinski's Rule of Five, C11H12BrClN4O2 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 C11H12BrClN4O2?
The CAS number of C11H12BrClN4O2 is 113577-81-4.
What is the molecular formula of C11H12BrClN4O2?
The molecular formula of C11H12BrClN4O2 is C11H12BrClN4O2.
What is the molecular weight of C11H12BrClN4O2?
The molecular weight of C11H12BrClN4O2 is 345.98 g/mol.
Where can I buy C11H12BrClN4O2?
You can request a quote for C11H12BrClN4O2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C11H12BrClN4O2?
Yes, KEHONG BIO provides custom synthesis services for C11H12BrClN4O2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.