Propyl cyanoacetate
TL;DR: Propyl cyanoacetate (CAS 14447-15-5) is a chemical compound with molecular formula C6H9NO2 and molecular weight 127.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl 2-cyanoacetate
Also Known As: Propyl cyanoacetate, propyl 2-cyanoacetate, n-Propyl cyanoacetate, Propyl=cyanoacetate, Acetic acid, cyano-, propyl ester
| Molecular Formula | C6H9NO2 |
|---|---|
| Molecular Weight | 127.06 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 127.06333 |
| Heavy Atoms | 9 |
| Complexity | 133.0 |
Chemical Identifiers
| CAS Number | 14447-15-5 |
|---|---|
| SMILES | CCCOC(=O)CC#N |
| InChIKey | NLFIMXLLXGTDME-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propyl cyanoacetate (CAS 14447-15-5), with molecular formula C6H9NO2 and molecular weight 127.06 g/mol. IUPAC: propyl 2-cyanoacetate.
Chemical Property Profile of Propyl cyanoacetate
Property Insights of Propyl cyanoacetate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Propyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propyl 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 Propyl cyanoacetate?
The CAS number of Propyl cyanoacetate is 14447-15-5.
What is the molecular formula of Propyl cyanoacetate?
The molecular formula of Propyl cyanoacetate is C6H9NO2.
What is the molecular weight of Propyl cyanoacetate?
The molecular weight of Propyl cyanoacetate is 127.06 g/mol.
Where can I buy Propyl cyanoacetate?
You can request a quote for Propyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Propyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.