AO-081/40801325
TL;DR: AO-081/40801325 (CAS 495385-63-2) is a chemical compound with molecular formula C21H17BrN4O2 and molecular weight 436.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[7-(4-bromophenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-4-yl]benzonitrile
Also Known As: AO-081/40801325, 4-(9-(4-bromophenyl)-1,3-dioxohexahydro-1H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(5H)-yl)benzonitrile, 4-(9-(4-bromophenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl)benzonitrile, 4-[9-(4-bromophenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl]benzonitrile
| Molecular Formula | C21H17BrN4O2 |
|---|---|
| Molecular Weight | 436.05 g/mol |
| LogP | 2.85638 |
| Topological Polar Surface Area | 67.65 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 436.0535 |
| Heavy Atoms | 28 |
| Complexity | 998.5608 |
Chemical Identifiers
| CAS Number | 495385-63-2 |
|---|---|
| SMILES | C1CN2C(C3C(N2C1)C(=O)N(C3=O)C4=CC=C(C=C4)C#N)C5=CC=C(C=C5)Br |
Product Overview
AO-081/40801325 (CAS 495385-63-2), with molecular formula C21H17BrN4O2 and molecular weight 436.05 g/mol. IUPAC: 4-[7-(4-bromophenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-4-yl]benzonitrile.
Chemical Property Profile of AO-081/40801325
Property Insights of AO-081/40801325
The XLogP value of 2.85638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AO-081/40801325. The TPSA of 67.65 Ų falls within the moderate polarity range, balancing permeability and solubility for AO-081/40801325. Following Lipinski's Rule of Five, AO-081/40801325 has 0 hydrogen bond donor(s) and 5 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 AO-081/40801325?
The CAS number of AO-081/40801325 is 495385-63-2.
What is the molecular formula of AO-081/40801325?
The molecular formula of AO-081/40801325 is C21H17BrN4O2.
What is the molecular weight of AO-081/40801325?
The molecular weight of AO-081/40801325 is 436.05 g/mol.
Where can I buy AO-081/40801325?
You can request a quote for AO-081/40801325 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AO-081/40801325?
Yes, KEHONG BIO provides custom synthesis services for AO-081/40801325 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.