1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene
TL;DR: 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene (CAS 71850-77-6) is a chemical compound with molecular formula C12H16N2O4 and molecular weight 252.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene
Also Known As: 3,5-diMeDNB, 5-tert-Butyl-2,4-dinitro-m-xylene, Cid 126339, 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene, 1-3,5-dimethyl-2,4-dinitrobenzene
| Molecular Formula | C12H16N2O4 |
|---|---|
| Molecular Weight | 252.11 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 91.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 252.11101 |
| Heavy Atoms | 18 |
| Complexity | 339.0 |
Chemical Identifiers
| CAS Number | 71850-77-6 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C |
| InChIKey | AOJWKPQIUREKNP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene (CAS 71850-77-6), with molecular formula C12H16N2O4 and molecular weight 252.11 g/mol. IUPAC: 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene.
Chemical Property Profile of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene
Property Insights of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene
The XLogP value of 4.0 indicates that 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene. Following Lipinski's Rule of Five, 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene has 0 hydrogen bond donor(s) and 4 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-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene?
The CAS number of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene is 71850-77-6.
What is the molecular formula of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene?
The molecular formula of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene is C12H16N2O4.
What is the molecular weight of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene?
The molecular weight of 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene is 252.11 g/mol.
Where can I buy 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene?
You can request a quote for 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.