Ethyl isocyanatoacetate
TL;DR: Ethyl isocyanatoacetate (CAS 2949-22-6) is a chemical compound with molecular formula C5H7NO3 and molecular weight 129.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isocyanatoacetate
Also Known As: Ethyl isocyanatoacetate, ethyl 2-isocyanatoacetate, Isocyanatoacetic acid ethyl ester, ethylisocyanatoacetate, Isocyanatoethyl acetate
| Molecular Formula | C5H7NO3 |
|---|---|
| Molecular Weight | 129.04 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 129.04259 |
| Heavy Atoms | 9 |
| Complexity | 137.0 |
Chemical Identifiers
| CAS Number | 2949-22-6 |
|---|---|
| SMILES | CCOC(=O)CN=C=O |
| InChIKey | DUVOZUPPHBRJJO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl isocyanatoacetate (CAS 2949-22-6), with molecular formula C5H7NO3 and molecular weight 129.04 g/mol. IUPAC: ethyl 2-isocyanatoacetate.
Chemical Property Profile of Ethyl isocyanatoacetate
Property Insights of Ethyl isocyanatoacetate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl isocyanatoacetate. With a topological polar surface area (TPSA) of 55.7 Ų, Ethyl isocyanatoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl isocyanatoacetate 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 Ethyl isocyanatoacetate?
The CAS number of Ethyl isocyanatoacetate is 2949-22-6.
What is the molecular formula of Ethyl isocyanatoacetate?
The molecular formula of Ethyl isocyanatoacetate is C5H7NO3.
What is the molecular weight of Ethyl isocyanatoacetate?
The molecular weight of Ethyl isocyanatoacetate is 129.04 g/mol.
Where can I buy Ethyl isocyanatoacetate?
You can request a quote for Ethyl isocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl isocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl isocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.