Benzoic acid, 3-methyl-2-nitro-, methyl ester
TL;DR: Benzoic acid, 3-methyl-2-nitro-, methyl ester (CAS 5471-82-9) is a chemical compound with molecular formula C9H9NO4 and molecular weight 195.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-methyl-2-nitrobenzoate
Also Known As: Methyl 3-methyl-2-nitrobenzoate, methyl3-methyl-2-nitrobenzoate, Lenalidomide Impurity 24, Benzoic acid, methyl ester, Benzoic acid, 3-methyl-2-nitro-, methyl ester
| Molecular Formula | C9H9NO4 |
|---|---|
| Molecular Weight | 195.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 195.05316 |
| Heavy Atoms | 14 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 5471-82-9 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C(=O)OC)[N+](=O)[O-] |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, 3-methyl-2-nitro-, methyl ester (CAS 5471-82-9), with molecular formula C9H9NO4 and molecular weight 195.05 g/mol. IUPAC: methyl 3-methyl-2-nitrobenzoate.
Chemical Property Profile of Benzoic acid, 3-methyl-2-nitro-, methyl ester
Property Insights of Benzoic acid, 3-methyl-2-nitro-, methyl ester
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-methyl-2-nitro-, methyl ester. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3-methyl-2-nitro-, methyl ester. Following Lipinski's Rule of Five, Benzoic acid, 3-methyl-2-nitro-, methyl 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 Benzoic acid, 3-methyl-2-nitro-, methyl ester?
The CAS number of Benzoic acid, 3-methyl-2-nitro-, methyl ester is 5471-82-9.
What is the molecular formula of Benzoic acid, 3-methyl-2-nitro-, methyl ester?
The molecular formula of Benzoic acid, 3-methyl-2-nitro-, methyl ester is C9H9NO4.
What is the molecular weight of Benzoic acid, 3-methyl-2-nitro-, methyl ester?
The molecular weight of Benzoic acid, 3-methyl-2-nitro-, methyl ester is 195.05 g/mol.
Where can I buy Benzoic acid, 3-methyl-2-nitro-, methyl ester?
You can request a quote for Benzoic acid, 3-methyl-2-nitro-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-methyl-2-nitro-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-methyl-2-nitro-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.