Pentamethylnitrobenzene
TL;DR: Pentamethylnitrobenzene (CAS 13171-59-0) is a chemical compound with molecular formula C11H15NO2 and molecular weight 193.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2,3,4,5-pentamethyl-6-nitrobenzene
Also Known As: Pentamethylnitrobenzene, 1,2,3,4,5-Pentamethyl-6-nitrobenzene, Benzene, pentamethylnitro-, Benzene, 1,2,3,4,5-pentamethyl-6-nitro-, 1-nitro-2,3,4,5,6-pentamethylbenzene
| Molecular Formula | C11H15NO2 |
|---|---|
| Molecular Weight | 193.11 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 193.11028 |
| Heavy Atoms | 14 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 13171-59-0 |
|---|---|
| SMILES | CC1=C(C(=C(C(=C1C)C)[N+](=O)[O-])C)C |
| InChIKey | RBDSUVKUGRWOPC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentamethylnitrobenzene (CAS 13171-59-0), with molecular formula C11H15NO2 and molecular weight 193.11 g/mol. IUPAC: 1,2,3,4,5-pentamethyl-6-nitrobenzene.
Chemical Property Profile of Pentamethylnitrobenzene
Property Insights of Pentamethylnitrobenzene
The XLogP value of 3.6 indicates that Pentamethylnitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, Pentamethylnitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentamethylnitrobenzene has 0 hydrogen bond donor(s) and 2 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 Pentamethylnitrobenzene?
The CAS number of Pentamethylnitrobenzene is 13171-59-0.
What is the molecular formula of Pentamethylnitrobenzene?
The molecular formula of Pentamethylnitrobenzene is C11H15NO2.
What is the molecular weight of Pentamethylnitrobenzene?
The molecular weight of Pentamethylnitrobenzene is 193.11 g/mol.
Where can I buy Pentamethylnitrobenzene?
You can request a quote for Pentamethylnitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentamethylnitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for Pentamethylnitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.