Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate)
TL;DR: Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) (CAS 40912-18-3) is a chemical compound with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-cyano-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]acetate
Also Known As: Dimethyl 2,2'-(1,4-phenylene)bis(cyanoacetate), DIMETHYL 2,2'-(1,4-PHENYLENE)BIS(2-CYANOACETATE), 1,4-Dimethyl I+/-1,I+/-4-dicyano-1,4-benzenediacetate, methyl 2-cyano-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]acetate, Methyl 2-cyano-2-[4-(cyano-methoxycarbonyl-methyl)phenyl]acetate
| Molecular Formula | C14H12N2O4 |
|---|---|
| Molecular Weight | 272.08 g/mol |
| LogP | 1.24696 |
| Topological Polar Surface Area | 100.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 272.0797 |
| Heavy Atoms | 20 |
| Complexity | 527.6768 |
Chemical Identifiers
| CAS Number | 40912-18-3 |
|---|---|
| SMILES | COC(=O)C(C#N)C1=CC=C(C=C1)C(C#N)C(=O)OC |
Product Overview
Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) (CAS 40912-18-3), with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol. IUPAC: methyl 2-cyano-2-[4-(1-cyano-2-methoxy-2-oxoethyl)phenyl]acetate.
Chemical Property Profile of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate)
Property Insights of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate)
The XLogP value of 1.24696 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate). The TPSA of 100.18 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate). Following Lipinski's Rule of Five, Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) 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'-(1,4-phenylene)bis(2-cyanoacetate)?
The CAS number of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) is 40912-18-3.
What is the molecular formula of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate)?
The molecular formula of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) is C14H12N2O4.
What is the molecular weight of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate)?
The molecular weight of Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) is 272.08 g/mol.
Where can I buy Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate)?
You can request a quote for Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) 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'-(1,4-phenylene)bis(2-cyanoacetate)?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2,2'-(1,4-phenylene)bis(2-cyanoacetate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.