Isopropyl 3-nitro-p-toluate
TL;DR: Isopropyl 3-nitro-p-toluate (CAS 22913-12-8) is a chemical compound with molecular formula C11H13NO4 and molecular weight 223.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-methyl-3-nitrobenzoate
Also Known As: Isopropyl 3-nitro-p-toluate, propan-2-yl 4-methyl-3-nitrobenzoate, isopropyl 4-methyl-3-nitrobenzoate, 1-Methylethyl 4-methyl-3-nitrobenzoate, 3-Nitro-4-methyl-benzoesaeureisopropylester
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 272.0 |
Chemical Identifiers
| CAS Number | 22913-12-8 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)OC(C)C)[N+](=O)[O-] |
| InChIKey | RRJBUFUVPLLLJD-UHFFFAOYSA-N |
Product Overview
Isopropyl 3-nitro-p-toluate (CAS 22913-12-8), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: propan-2-yl 4-methyl-3-nitrobenzoate.
Chemical Property Profile of Isopropyl 3-nitro-p-toluate
Property Insights of Isopropyl 3-nitro-p-toluate
The XLogP value of 3.1 indicates that Isopropyl 3-nitro-p-toluate 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 Isopropyl 3-nitro-p-toluate. Following Lipinski's Rule of Five, Isopropyl 3-nitro-p-toluate 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 Isopropyl 3-nitro-p-toluate?
The CAS number of Isopropyl 3-nitro-p-toluate is 22913-12-8.
What is the molecular formula of Isopropyl 3-nitro-p-toluate?
The molecular formula of Isopropyl 3-nitro-p-toluate is C11H13NO4.
What is the molecular weight of Isopropyl 3-nitro-p-toluate?
The molecular weight of Isopropyl 3-nitro-p-toluate is 223.08 g/mol.
Where can I buy Isopropyl 3-nitro-p-toluate?
You can request a quote for Isopropyl 3-nitro-p-toluate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 3-nitro-p-toluate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 3-nitro-p-toluate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.