11H-906
TL;DR: 11H-906 (CAS 303152-87-6) is a chemical compound with molecular formula C20H21F3N4O9 and molecular weight 518.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1'-[2,6-dinitro-4-(trifluoromethyl)phenyl]spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate
Also Known As: 11H-906, [3-Ethoxycarbonyl-4,5-bis(hydroxymethyl)-4,5-dihydroisoxazole][1-(2,6-dinitro-4-trifluoromethylphenyl)-4-piperidone]ketal, ethyl 1'-[2,6-dinitro-4-(trifluoromethyl)phenyl]spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate, ethyl 1'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3a,4,8,8a-tetrahydrospiro[[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate, ethyl1'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3a,4,8,8a-tetrahydrospiro[[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate
| Molecular Formula | C20H21F3N4O9 |
|---|---|
| Molecular Weight | 518.13 g/mol |
| LogP | 2.7992 |
| Topological Polar Surface Area | 155.87 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Exact Mass | 518.12604 |
| Heavy Atoms | 36 |
| Complexity | 1067.3892 |
Chemical Identifiers
| CAS Number | 303152-87-6 |
|---|---|
| SMILES | CCOC(=O)C1=NOC2C1COC3(CCN(CC3)C4=C(C=C(C=C4[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])OC2 |
Product Overview
11H-906 (CAS 303152-87-6), with molecular formula C20H21F3N4O9 and molecular weight 518.13 g/mol. IUPAC: ethyl 1'-[2,6-dinitro-4-(trifluoromethyl)phenyl]spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate.
Chemical Property Profile of 11H-906
Property Insights of 11H-906
The XLogP value of 2.7992 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 11H-906. The TPSA of 155.87 Ų indicates high polarity, suggesting 11H-906 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 11H-906 has 0 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 11H-906?
The CAS number of 11H-906 is 303152-87-6.
What is the molecular formula of 11H-906?
The molecular formula of 11H-906 is C20H21F3N4O9.
What is the molecular weight of 11H-906?
The molecular weight of 11H-906 is 518.13 g/mol.
Where can I buy 11H-906?
You can request a quote for 11H-906 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 11H-906?
Yes, KEHONG BIO provides custom synthesis services for 11H-906 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.