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Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate
TL;DR: Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate (CAS 41441-38-7) is a chemical compound with molecular formula C13H14BrNO6 and molecular weight 359.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[1-(4-bromophenyl)-2-nitroethyl]propanedioate
Also Known As: Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate, dimethyl 2-[1-(4-bromophenyl)-2-nitroethyl]propanedioate, J2.084.006D, Propanedioic acid, [1-(4-bromophenyl)-2-nitroethyl]-, dimethyl ester, methyl 2-carbomethoxy-4-nitro-3-(4-bromophenyl)butyrate
| Molecular Formula | C13H14BrNO6 |
|---|---|
| Molecular Weight | 359.00 g/mol |
| LogP | 1.7716 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 359.00046 |
| Heavy Atoms | 21 |
| Complexity | 513.96796 |
Chemical Identifiers
| CAS Number | 41441-38-7 |
|---|---|
| SMILES | COC(=O)C(C(C[N+](=O)[O-])C1=CC=C(C=C1)Br)C(=O)OC |
Product Overview
Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate (CAS 41441-38-7), with molecular formula C13H14BrNO6 and molecular weight 359.00 g/mol. IUPAC: dimethyl 2-[1-(4-bromophenyl)-2-nitroethyl]propanedioate.
Chemical Property Profile of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate
Property Insights of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate
The XLogP value of 1.7716 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate. Following Lipinski's Rule of Five, Dimethyl [1-(4-bromophenyl)-2-nitroethyl]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 [1-(4-bromophenyl)-2-nitroethyl]propanedioate?
The CAS number of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate is 41441-38-7.
What is the molecular formula of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate?
The molecular formula of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate is C13H14BrNO6.
What is the molecular weight of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate?
The molecular weight of Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate is 359.00 g/mol.
Where can I buy Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate?
You can request a quote for Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl [1-(4-bromophenyl)-2-nitroethyl]propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.