![1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate structure](/static/products/866/866039-51-2.png)
1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
TL;DR: 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate (CAS 866039-51-2) is a chemical compound with molecular formula C12H10F3NO6 and molecular weight 321.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
Also Known As: 1,3-dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate, Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]-malonate, Dimethyl 2-(2-nitro-5-(trifluoromethyl)phenyl)malonate, dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]malonate, dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
| Molecular Formula | C12H10F3NO6 |
|---|---|
| Molecular Weight | 321.05 g/mol |
| LogP | 2.0432 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 321.04602 |
| Heavy Atoms | 22 |
| Complexity | 597.36945 |
Chemical Identifiers
| CAS Number | 866039-51-2 |
|---|---|
| SMILES | COC(=O)C(C1=C(C=CC(=C1)C(F)(F)F)[N+](=O)[O-])C(=O)OC |
Product Overview
1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate (CAS 866039-51-2), with molecular formula C12H10F3NO6 and molecular weight 321.05 g/mol. IUPAC: dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate.
Chemical Property Profile of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
Property Insights of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
The XLogP value of 2.0432 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate. Following Lipinski's Rule of Five, 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate has 0 hydrogen bond donor(s) and 6 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 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate?
The CAS number of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate is 866039-51-2.
What is the molecular formula of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate?
The molecular formula of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate is C12H10F3NO6.
What is the molecular weight of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate?
The molecular weight of 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate is 321.05 g/mol.
Where can I buy 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate?
You can request a quote for 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.