Dimethyl 2-(2-nitro-1-phenylethyl)malonate
TL;DR: Dimethyl 2-(2-nitro-1-phenylethyl)malonate (CAS 55790-16-4) 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-nitro-1-phenylethyl)propanedioate
Also Known As: Dimethyl (2-nitro-1-phenylethyl)malonate, dimethyl 2-(2-nitro-1-phenylethyl)malonate, J1.962.999F, dimethyl 2-(2-nitro-1-phenylethyl)propanedioate, Dimethyl 2-(2-nitro-1-phenyl-ethyl)propanedioate
| Molecular Formula | C13H15NO6 |
|---|---|
| Molecular Weight | 281.09 g/mol |
| LogP | 1.0091 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 281.08994 |
| Heavy Atoms | 20 |
| Complexity | 470.89456 |
Chemical Identifiers
| CAS Number | 55790-16-4 |
|---|---|
| SMILES | COC(=O)C(C(C[N+](=O)[O-])C1=CC=CC=C1)C(=O)OC |
Product Overview
Dimethyl 2-(2-nitro-1-phenylethyl)malonate (CAS 55790-16-4), with molecular formula C13H15NO6 and molecular weight 281.09 g/mol. IUPAC: dimethyl 2-(2-nitro-1-phenylethyl)propanedioate.
Chemical Property Profile of Dimethyl 2-(2-nitro-1-phenylethyl)malonate
Property Insights of Dimethyl 2-(2-nitro-1-phenylethyl)malonate
The XLogP value of 1.0091 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2-(2-nitro-1-phenylethyl)malonate. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2-(2-nitro-1-phenylethyl)malonate. Following Lipinski's Rule of Five, Dimethyl 2-(2-nitro-1-phenylethyl)malonate 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-(2-nitro-1-phenylethyl)malonate?
The CAS number of Dimethyl 2-(2-nitro-1-phenylethyl)malonate is 55790-16-4.
What is the molecular formula of Dimethyl 2-(2-nitro-1-phenylethyl)malonate?
The molecular formula of Dimethyl 2-(2-nitro-1-phenylethyl)malonate is C13H15NO6.
What is the molecular weight of Dimethyl 2-(2-nitro-1-phenylethyl)malonate?
The molecular weight of Dimethyl 2-(2-nitro-1-phenylethyl)malonate is 281.09 g/mol.
Where can I buy Dimethyl 2-(2-nitro-1-phenylethyl)malonate?
You can request a quote for Dimethyl 2-(2-nitro-1-phenylethyl)malonate 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-phenylethyl)malonate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2-(2-nitro-1-phenylethyl)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.