5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate
TL;DR: 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate (CAS 444150-84-9) is a chemical compound with molecular formula C17H17NO4 and molecular weight 299.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5-methyl-2-propan-2-ylphenyl) 4-nitrobenzoate
Also Known As: 2-isopropyl-5-methylphenyl 4-nitrobenzoate, 5-methyl-2-(methylethyl)phenyl 4-nitrobenzoate, (5-methyl-2-propan-2-ylphenyl) 4-nitrobenzoate, 5-methyl-2-(propan-2-yl)phenyl 4-nitrobenzoate
| Molecular Formula | C17H17NO4 |
|---|---|
| Molecular Weight | 299.12 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 299.11575 |
| Heavy Atoms | 22 |
| Complexity | 396.0 |
Chemical Identifiers
| CAS Number | 444150-84-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C(C)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | DXRMZNXPPSUUQA-UHFFFAOYSA-N |
Product Overview
5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate (CAS 444150-84-9), with molecular formula C17H17NO4 and molecular weight 299.12 g/mol. IUPAC: (5-methyl-2-propan-2-ylphenyl) 4-nitrobenzoate.
Chemical Property Profile of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate
Property Insights of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate
The XLogP value of 4.5 indicates that 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate 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 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate?
The CAS number of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate is 444150-84-9.
What is the molecular formula of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate?
The molecular formula of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate is C17H17NO4.
What is the molecular weight of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate?
The molecular weight of 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate is 299.12 g/mol.
Where can I buy 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate?
You can request a quote for 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 5-Methyl-2-(methylethyl)phenyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.