![Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate structure](/static/products/4481/448192-49-2.webp)
Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
TL;DR: Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate (CAS 448192-49-2) is a chemical compound with molecular formula C13H12N2O6S and molecular weight 324.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
Also Known As: methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate, BAS 01937025, BIM-0012449.P001, methyl 3-nitro-5-[(2-oxotetrahydrothiophen-3-yl)carbamoyl]benzoate, methyl 3-nitro-5-((2-oxotetrahydrothiophen-3-yl)carbamoyl)benzoate
| Molecular Formula | C13H12N2O6S |
|---|---|
| Molecular Weight | 324.04 g/mol |
| LogP | 1.1433 |
| Topological Polar Surface Area | 115.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 324.0416 |
| Heavy Atoms | 22 |
| Complexity | 659.9304 |
Chemical Identifiers
| CAS Number | 448192-49-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)C(=O)NC2CCSC2=O)[N+](=O)[O-] |
Product Overview
Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate (CAS 448192-49-2), with molecular formula C13H12N2O6S and molecular weight 324.04 g/mol. IUPAC: methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate.
Chemical Property Profile of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
Property Insights of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
The XLogP value of 1.1433 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate. The TPSA of 115.61 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate. Following Lipinski's Rule of Five, Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate has 1 hydrogen bond donor(s) and 7 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 Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
The CAS number of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate is 448192-49-2.
What is the molecular formula of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
The molecular formula of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate is C13H12N2O6S.
What is the molecular weight of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
The molecular weight of Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate is 324.04 g/mol.
Where can I buy Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
You can request a quote for Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.