Methyl alpha-isocyanatoacrylate
TL;DR: Methyl alpha-isocyanatoacrylate (CAS 126164-11-2) is a chemical compound with molecular formula C5H5NO3 and molecular weight 127.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isocyanatoprop-2-enoate
Also Known As: Methyl alpha-isocyanatoacrylate, MAICA, methyl 2-isocyanatoprop-2-enoate, methyl 2-isocyanatoacrylate, 2-Isocyanatopropenoic acid methyl ester
| Molecular Formula | C5H5NO3 |
|---|---|
| Molecular Weight | 127.03 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 127.02694 |
| Heavy Atoms | 9 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 126164-11-2 |
|---|---|
| SMILES | COC(=O)C(=C)N=C=O |
| InChIKey | UWRYVQMTSCUWFN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl alpha-isocyanatoacrylate (CAS 126164-11-2), with molecular formula C5H5NO3 and molecular weight 127.03 g/mol. IUPAC: methyl 2-isocyanatoprop-2-enoate.
Chemical Property Profile of Methyl alpha-isocyanatoacrylate
Property Insights of Methyl alpha-isocyanatoacrylate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl alpha-isocyanatoacrylate. With a topological polar surface area (TPSA) of 55.7 Ų, Methyl alpha-isocyanatoacrylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl alpha-isocyanatoacrylate 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 Methyl alpha-isocyanatoacrylate?
The CAS number of Methyl alpha-isocyanatoacrylate is 126164-11-2.
What is the molecular formula of Methyl alpha-isocyanatoacrylate?
The molecular formula of Methyl alpha-isocyanatoacrylate is C5H5NO3.
What is the molecular weight of Methyl alpha-isocyanatoacrylate?
The molecular weight of Methyl alpha-isocyanatoacrylate is 127.03 g/mol.
Where can I buy Methyl alpha-isocyanatoacrylate?
You can request a quote for Methyl alpha-isocyanatoacrylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl alpha-isocyanatoacrylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl alpha-isocyanatoacrylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.