![Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate structure](/static/products/100/100796-42-7.png)
Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate
TL;DR: Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate (CAS 100796-42-7) is a chemical compound with molecular formula C13H14N2O8 and molecular weight 326.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate
Also Known As: J3.031.169H, Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate, dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]malonate, Dimethyl [2-nitro-1-(4-nitrophenyl)ethyl]propanedioate, [1-(4-Nitrophenyl)-2-nitroethyl]malonic acid dimethyl ester
| Molecular Formula | C13H14N2O8 |
|---|---|
| Molecular Weight | 326.07 g/mol |
| LogP | 0.9173 |
| Topological Polar Surface Area | 138.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 326.075 |
| Heavy Atoms | 23 |
| Complexity | 596.90546 |
Chemical Identifiers
| CAS Number | 100796-42-7 |
|---|---|
| SMILES | COC(=O)C(C(C[N+](=O)[O-])C1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC |
Product Overview
Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate (CAS 100796-42-7), with molecular formula C13H14N2O8 and molecular weight 326.07 g/mol. IUPAC: dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate.
Chemical Property Profile of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate
Property Insights of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate
The XLogP value of 0.9173 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate. The TPSA of 138.88 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate. Following Lipinski's Rule of Five, Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate has 0 hydrogen bond donor(s) and 8 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 Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate?
The CAS number of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate is 100796-42-7.
What is the molecular formula of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate?
The molecular formula of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate is C13H14N2O8.
What is the molecular weight of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate?
The molecular weight of Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate is 326.07 g/mol.
Where can I buy Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate?
You can request a quote for Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2-[2-nitro-1-(4-nitrophenyl)ethyl]propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.