2-Benzyl-malonic acid monoethyl ester
TL;DR: 2-Benzyl-malonic acid monoethyl ester (CAS 2985-39-9) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzyl-3-ethoxy-3-oxopropanoic acid
Also Known As: 2-benzyl-3-ethoxy-3-oxopropanoic acid, 2-benzyl-malonic acid monoethyl ester, ChemDiv2_000510, Benzylmalonic acid monoethyl ester, 2-(Ethoxycarbonyl)-3-phenylpropanoic acid
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 1.493 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 358.54132 |
Chemical Identifiers
| CAS Number | 2985-39-9 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC=C1)C(=O)O |
Product Overview
2-Benzyl-malonic acid monoethyl ester (CAS 2985-39-9), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 2-benzyl-3-ethoxy-3-oxopropanoic acid.
Chemical Property Profile of 2-Benzyl-malonic acid monoethyl ester
Property Insights of 2-Benzyl-malonic acid monoethyl ester
The XLogP value of 1.493 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzyl-malonic acid monoethyl ester. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Benzyl-malonic acid monoethyl ester. Following Lipinski's Rule of Five, 2-Benzyl-malonic acid monoethyl ester has 1 hydrogen bond donor(s) and 3 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 2-Benzyl-malonic acid monoethyl ester?
The CAS number of 2-Benzyl-malonic acid monoethyl ester is 2985-39-9.
What is the molecular formula of 2-Benzyl-malonic acid monoethyl ester?
The molecular formula of 2-Benzyl-malonic acid monoethyl ester is C12H14O4.
What is the molecular weight of 2-Benzyl-malonic acid monoethyl ester?
The molecular weight of 2-Benzyl-malonic acid monoethyl ester is 222.09 g/mol.
Where can I buy 2-Benzyl-malonic acid monoethyl ester?
You can request a quote for 2-Benzyl-malonic acid monoethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzyl-malonic acid monoethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzyl-malonic acid monoethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.