(1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane
TL;DR: (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane (CAS 488804-61-1) is a chemical compound with molecular formula C17H22N4O4 and molecular weight 346.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6,6-dimethyl-2-(4-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
Also Known As: (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane, 6,6-dimethyl-2-(4-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane, 6,6-Dimethyl-5,7-dinitro-2-p-tolyl-1,3-diaza-tricyclo[3.3.1.1*3,7*]decane
| Molecular Formula | C17H22N4O4 |
|---|---|
| Molecular Weight | 346.16 g/mol |
| LogP | 1.69562 |
| Topological Polar Surface Area | 92.76 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 346.1641 |
| Heavy Atoms | 25 |
| Complexity | 708.41626 |
Chemical Identifiers
| CAS Number | 488804-61-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2N3CC4(CN2CC(C3)(C4(C)C)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
(1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane (CAS 488804-61-1), with molecular formula C17H22N4O4 and molecular weight 346.16 g/mol. IUPAC: 6,6-dimethyl-2-(4-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.
Chemical Property Profile of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane
Property Insights of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane
The XLogP value of 1.69562 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane. The TPSA of 92.76 Ų falls within the moderate polarity range, balancing permeability and solubility for (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane. Following Lipinski's Rule of Five, (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane has 0 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 (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane?
The CAS number of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane is 488804-61-1.
What is the molecular formula of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane?
The molecular formula of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane is C17H22N4O4.
What is the molecular weight of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane?
The molecular weight of (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane is 346.16 g/mol.
Where can I buy (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane?
You can request a quote for (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane?
Yes, KEHONG BIO provides custom synthesis services for (1R,3S,5s,7s)-6,6-dimethyl-5,7-dinitro-2-(p-tolyl)-1,3-diazaadamantane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.