Isopropyl cyanoacetate
TL;DR: Isopropyl cyanoacetate (CAS 13361-30-3) 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.
propan-2-yl 2-cyanoacetate
Also Known As: Isopropyl cyanoacetate, isopropyl 2-cyanoacetate, propan-2-yl 2-cyanoacetate, ISOPROPYLCYANOACETATE, Cyanoacetic Acid Isopropyl Ester
| Molecular Formula | C6H9NO2 |
|---|---|
| Molecular Weight | 127.06 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 127.06333 |
| Heavy Atoms | 9 |
| Complexity | 142.0 |
Chemical Identifiers
| CAS Number | 13361-30-3 |
|---|---|
| SMILES | CC(C)OC(=O)CC#N |
| InChIKey | BESQLCCRQYTQQI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl cyanoacetate (CAS 13361-30-3), with molecular formula C6H9NO2 and molecular weight 127.06 g/mol. IUPAC: propan-2-yl 2-cyanoacetate.
Chemical Property Profile of Isopropyl cyanoacetate
Property Insights of Isopropyl cyanoacetate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Isopropyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 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 Isopropyl cyanoacetate?
The CAS number of Isopropyl cyanoacetate is 13361-30-3.
What is the molecular formula of Isopropyl cyanoacetate?
The molecular formula of Isopropyl cyanoacetate is C6H9NO2.
What is the molecular weight of Isopropyl cyanoacetate?
The molecular weight of Isopropyl cyanoacetate is 127.06 g/mol.
Where can I buy Isopropyl cyanoacetate?
You can request a quote for Isopropyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.