Ethyl 2-isocyanatopropionate
TL;DR: Ethyl 2-isocyanatopropionate (CAS 13794-28-0) is a chemical compound with molecular formula C6H9NO3 and molecular weight 143.05824 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-isocyanatopropanoate
Also Known As: Ethyl 2-isocyanatopropionate, Ethyl 2-isocyanatopropanoate, ethyl N-(oxomethylene)alaninate, ethyl isocyanatopropionate, Propanoic acid, 2-isocyanato-, ethyl ester
Application Areas
Top 5 of 7 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H9NO3 |
| Molecular Weight | 143.05824 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 143.05824 Da |
| Heavy Atoms | 10 |
| Complexity | 160.0 |
| SMILES | CCOC(=O)C(C)N=C=O |
| InChIKey | PFIQRPNWLUAMOF-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 2-isocyanatopropionate
Property Insights of Ethyl 2-isocyanatopropionate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-isocyanatopropionate. With a topological polar surface area (TPSA) of 55.7 Ų, Ethyl 2-isocyanatopropionate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-isocyanatopropionate 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
What is the CAS number of Ethyl 2-isocyanatopropionate?
The CAS number of Ethyl 2-isocyanatopropionate is 13794-28-0.
What is the molecular formula of Ethyl 2-isocyanatopropionate?
The molecular formula of Ethyl 2-isocyanatopropionate is C6H9NO3.
What is the molecular weight of Ethyl 2-isocyanatopropionate?
The molecular weight of Ethyl 2-isocyanatopropionate is 143.05824 g/mol.
Where can I buy Ethyl 2-isocyanatopropionate?
You can request a quote for Ethyl 2-isocyanatopropionate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 2-isocyanatopropionate?
Yes, CoreyChem provides custom synthesis services for Ethyl 2-isocyanatopropionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.