![1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione structure](/static/products/879/879457-92-8.png)
1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione
TL;DR: 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione (CAS 879457-92-8) is a chemical compound with molecular formula C21H26N4O5 and molecular weight 414.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
Also Known As: 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione, 1'-butyl-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione, 1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
| Molecular Formula | C21H26N4O5 |
|---|---|
| Molecular Weight | 414.19 g/mol |
| LogP | 2.7648 |
| Topological Polar Surface Area | 112.86 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 414.1903 |
| Heavy Atoms | 30 |
| Complexity | 916.65784 |
Chemical Identifiers
| CAS Number | 879457-92-8 |
|---|---|
| SMILES | CCCCN1C(=O)C2(CC3=C(C=CC(=C3)[N+](=O)[O-])N4C2CCCCC4)C(=O)NC1=O |
Product Overview
1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione (CAS 879457-92-8), with molecular formula C21H26N4O5 and molecular weight 414.19 g/mol. IUPAC: 1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione.
Chemical Property Profile of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione
Property Insights of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione
The XLogP value of 2.7648 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione. The TPSA of 112.86 Ų falls within the moderate polarity range, balancing permeability and solubility for 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione. Following Lipinski's Rule of Five, 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione has 1 hydrogen bond donor(s) and 6 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'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
The CAS number of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione is 879457-92-8.
What is the molecular formula of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
The molecular formula of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione is C21H26N4O5.
What is the molecular weight of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
The molecular weight of 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione is 414.19 g/mol.
Where can I buy 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
You can request a quote for 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 1'-butyl-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.