Phenyl cyanoacetate
TL;DR: Phenyl cyanoacetate (CAS 6131-48-2) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
phenyl 2-cyanoacetate
Also Known As: Phenyl cyanoacetate, phenyl 2-cyanoacetate, phenylcyanoacetate, Cyanoacetic acid phenyl ester, EINECS 228-102-2
| Molecular Formula | C9H7NO2 |
|---|---|
| Molecular Weight | 161.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 161.04768 |
| Heavy Atoms | 12 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 6131-48-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)OC(=O)CC#N |
| InChIKey | SEHASSDIPXUUSI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Phenyl cyanoacetate (CAS 6131-48-2), with molecular formula C9H7NO2 and molecular weight 161.05 g/mol. IUPAC: phenyl 2-cyanoacetate.
Chemical Property Profile of Phenyl cyanoacetate
Property Insights of Phenyl cyanoacetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Phenyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenyl cyanoacetate has 0 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 Phenyl cyanoacetate?
The CAS number of Phenyl cyanoacetate is 6131-48-2.
What is the molecular formula of Phenyl cyanoacetate?
The molecular formula of Phenyl cyanoacetate is C9H7NO2.
What is the molecular weight of Phenyl cyanoacetate?
The molecular weight of Phenyl cyanoacetate is 161.05 g/mol.
Where can I buy Phenyl cyanoacetate?
You can request a quote for Phenyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Phenyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.