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Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate
TL;DR: Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate (CAS 6953-28-2) is a chemical compound with molecular formula C13H15NO6 and molecular weight 281.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[2-(4-nitrophenyl)ethyl]propanedioate
Also Known As: dimethyl[2-(4-nitrophenyl)ethyl]propanedioate, dimethyl 2-[2-(4-nitrophenyl)ethyl]propanedioate, (4-Nitro-phenaethyl)-malonsaeure-dimethylester, dimethyl [2-(4-nitrophenyl)ethyl]propanedioate
| Molecular Formula | C13H15NO6 |
|---|---|
| Molecular Weight | 281.09 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 98.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 281.08994 |
| Heavy Atoms | 20 |
| Complexity | 340.0 |
Chemical Identifiers
| CAS Number | 6953-28-2 |
|---|---|
| SMILES | COC(=O)C(CCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC |
| InChIKey | WOHYKHNEJBTQPR-UHFFFAOYSA-N |
Product Overview
Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate (CAS 6953-28-2), with molecular formula C13H15NO6 and molecular weight 281.09 g/mol. IUPAC: dimethyl 2-[2-(4-nitrophenyl)ethyl]propanedioate.
Chemical Property Profile of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate
Property Insights of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate. The TPSA of 98.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate. Following Lipinski's Rule of Five, Dimethyl[2-(4-nitrophenyl)ethyl]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 Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate?
The CAS number of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate is 6953-28-2.
What is the molecular formula of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate?
The molecular formula of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate is C13H15NO6.
What is the molecular weight of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate?
The molecular weight of Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate is 281.09 g/mol.
Where can I buy Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate?
You can request a quote for Dimethyl[2-(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-(4-nitrophenyl)ethyl]propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl[2-(4-nitrophenyl)ethyl]propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.