1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
TL;DR: 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate (CAS 185067-05-4) is a chemical compound with molecular formula C15H17NO4 and molecular weight 275.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-[cyano(phenyl)methyl]propanedioate
Also Known As: diethyl [cyano(phenyl)methyl]malonate, diethyl 2-[cyano(phenyl)methyl]propanedioate, Diethyl 2-(cyano(phenyl)methyl)malonate, Diethyl cyano(phenyl)methylmalonate, diethyl [cyano(phenyl)methyl]propanedioate
| Molecular Formula | C15H17NO4 |
|---|---|
| Molecular Weight | 275.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 76.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 275.11575 |
| Heavy Atoms | 20 |
| Complexity | 361.0 |
Chemical Identifiers
| CAS Number | 185067-05-4 |
|---|---|
| SMILES | CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC |
| InChIKey | OCBLUPJLUUEJLO-UHFFFAOYSA-N |
Product Overview
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate (CAS 185067-05-4), with molecular formula C15H17NO4 and molecular weight 275.12 g/mol. IUPAC: diethyl 2-[cyano(phenyl)methyl]propanedioate.
Chemical Property Profile of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
Property Insights of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate. The TPSA of 76.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate. Following Lipinski's Rule of Five, 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate has 0 hydrogen bond donor(s) and 5 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 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate?
The CAS number of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate is 185067-05-4.
What is the molecular formula of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate?
The molecular formula of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate is C15H17NO4.
What is the molecular weight of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate?
The molecular weight of 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate is 275.12 g/mol.
Where can I buy 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate?
You can request a quote for 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diethyl 2-(cyanophenylmethyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.