Methyl 4-(cyanoacetyl)benzoate
TL;DR: Methyl 4-(cyanoacetyl)benzoate (CAS 6947-57-5) is a chemical compound with molecular formula C11H9NO3 and molecular weight 203.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(2-cyanoacetyl)benzoate
Also Known As: Methyl 4-(cyanoacetyl)benzoate, methyl 4-(2-cyanoacetyl)benzoate, L-Ribose, methyl4-(cyanoacetyl)benzoate, methyl 4-cyanoacetylbenzoate
| Molecular Formula | C11H9NO3 |
|---|---|
| Molecular Weight | 203.06 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 203.05824 |
| Heavy Atoms | 15 |
| Complexity | 294.0 |
Chemical Identifiers
| CAS Number | 6947-57-5 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C(=O)CC#N |
| InChIKey | CTZGTFNYYYZXTE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-(cyanoacetyl)benzoate (CAS 6947-57-5), with molecular formula C11H9NO3 and molecular weight 203.06 g/mol. IUPAC: methyl 4-(2-cyanoacetyl)benzoate.
Chemical Property Profile of Methyl 4-(cyanoacetyl)benzoate
Property Insights of Methyl 4-(cyanoacetyl)benzoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(cyanoacetyl)benzoate. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(cyanoacetyl)benzoate. Following Lipinski's Rule of Five, Methyl 4-(cyanoacetyl)benzoate has 0 hydrogen bond donor(s) and 4 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 Methyl 4-(cyanoacetyl)benzoate?
The CAS number of Methyl 4-(cyanoacetyl)benzoate is 6947-57-5.
What is the molecular formula of Methyl 4-(cyanoacetyl)benzoate?
The molecular formula of Methyl 4-(cyanoacetyl)benzoate is C11H9NO3.
What is the molecular weight of Methyl 4-(cyanoacetyl)benzoate?
The molecular weight of Methyl 4-(cyanoacetyl)benzoate is 203.06 g/mol.
Where can I buy Methyl 4-(cyanoacetyl)benzoate?
You can request a quote for Methyl 4-(cyanoacetyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(cyanoacetyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(cyanoacetyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.