Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester
TL;DR: Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester (CAS 5081-42-5) is a chemical compound with molecular formula C11H13NO7 and molecular weight 271.0692 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3,4,5-trimethoxy-2-nitrobenzoate
Also Known As: Methyl 3,4,5-trimethoxy-2-nitrobenzoate, Methyl 2-nitro-3,4,5-trimethoxybenzoate, Methyl 6-nitro-3,4,5-trimethoxybenzoate, HCEIEWYPDCDNNU-UHFFFAOYSA-, 3,4,5-Trimethoxy-2-nitrobenzoic acid methyl ester
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H13NO7 |
| Molecular Weight | 271.0692 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 99.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 271.0692 Da |
| Heavy Atoms | 19 |
| Complexity | 329.0 |
| Solubility | 38.5 [ug/mL] (The mean of the results at pH 7.4) |
| SMILES | COC1=C(C(=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC)OC |
| InChIKey | HCEIEWYPDCDNNU-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester
Property Insights of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester. The TPSA of 99.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester. Following Lipinski's Rule of Five, Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester?
The CAS number of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester is 5081-42-5.
What is the molecular formula of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester?
The molecular formula of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester is C11H13NO7.
What is the molecular weight of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester?
The molecular weight of Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester is 271.0692 g/mol.
Where can I buy Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester?
You can request a quote for Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.