p-Nitrobenzoic acid, isobutyl ester
TL;DR: p-Nitrobenzoic acid, isobutyl ester (CAS 99-78-5) 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.
2-methylpropyl 4-nitrobenzoate
Also Known As: Isobutyl p-nitrobenzoate, 2-methylpropyl 4-nitrobenzoate, Isobutyl 4-nitrobenzoate, p-Nitrobenzoic acid, isobutyl ester, Isobutyl 4-nitrobenzoate #
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 251.0 |
Chemical Identifiers
| CAS Number | 99-78-5 |
|---|---|
| SMILES | CC(C)COC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | DCZWILGYHRWANR-UHFFFAOYSA-N |
Product Overview
p-Nitrobenzoic acid, isobutyl ester (CAS 99-78-5), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: 2-methylpropyl 4-nitrobenzoate.
Chemical Property Profile of p-Nitrobenzoic acid, isobutyl ester
Property Insights of p-Nitrobenzoic acid, isobutyl ester
The XLogP value of 3.3 indicates that p-Nitrobenzoic acid, isobutyl ester 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 p-Nitrobenzoic acid, isobutyl ester. Following Lipinski's Rule of Five, p-Nitrobenzoic acid, isobutyl ester 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 p-Nitrobenzoic acid, isobutyl ester?
The CAS number of p-Nitrobenzoic acid, isobutyl ester is 99-78-5.
What is the molecular formula of p-Nitrobenzoic acid, isobutyl ester?
The molecular formula of p-Nitrobenzoic acid, isobutyl ester is C11H13NO4.
What is the molecular weight of p-Nitrobenzoic acid, isobutyl ester?
The molecular weight of p-Nitrobenzoic acid, isobutyl ester is 223.08 g/mol.
Where can I buy p-Nitrobenzoic acid, isobutyl ester?
You can request a quote for p-Nitrobenzoic acid, isobutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Nitrobenzoic acid, isobutyl ester?
Yes, KEHONG BIO provides custom synthesis services for p-Nitrobenzoic acid, isobutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.