PA -822
TL;DR: PA -822 (CAS 187235-36-5) is a chemical compound with molecular formula C17H21N3O4 and molecular weight 331.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6S)-6-[(4-butylphenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Also Known As: PA -822, (3S)-3-((4-Butylphenyl)methoxy)-6-nitro-2H,3H,4H-imidazolo(2,1-b)1,3-oxazaperhydroine, (6S)-6-[(4-butylphenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine, (3S)-3-[(4-Butylphenyl)methoxy]-6-nitro-2H,3H,4H-imidazolo[2,1-b]1,3-oxazaperhydroine
| Molecular Formula | C17H21N3O4 |
|---|---|
| Molecular Weight | 331.15 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 82.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 331.1532 |
| Heavy Atoms | 24 |
| Complexity | 409.0 |
Chemical Identifiers
| CAS Number | 187235-36-5 |
|---|---|
| SMILES | CCCCC1=CC=C(C=C1)CO[C@H]2CN3C=C(N=C3OC2)[N+](=O)[O-] |
| InChIKey | LFYFGRWZGDLKSA-HNNXBMFYSA-N |
Product Overview
PA -822 (CAS 187235-36-5), with molecular formula C17H21N3O4 and molecular weight 331.15 g/mol. IUPAC: (6S)-6-[(4-butylphenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
Chemical Property Profile of PA -822
Property Insights of PA -822
The XLogP value of 3.5 indicates that PA -822 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.1 Ų falls within the moderate polarity range, balancing permeability and solubility for PA -822. Following Lipinski's Rule of Five, PA -822 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 PA -822?
The CAS number of PA -822 is 187235-36-5.
What is the molecular formula of PA -822?
The molecular formula of PA -822 is C17H21N3O4.
What is the molecular weight of PA -822?
The molecular weight of PA -822 is 331.15 g/mol.
Where can I buy PA -822?
You can request a quote for PA -822 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for PA -822?
Yes, KEHONG BIO provides custom synthesis services for PA -822 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.