Methyl 3-isocyanatopropanoate
TL;DR: Methyl 3-isocyanatopropanoate (CAS 50835-77-3) 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.
methyl 3-isocyanatopropanoate
Also Known As: methyl 3-isocyanatopropanoate, methyl3-isocyanatopropanoate, Propanoic acid, 3-isocyanato-, methyl ester, 2-methoxycarbonylethyl isocyanate, beta-methoxycarbonylethyl isocyanate
| Molecular Formula | C5H7NO3 |
|---|---|
| Molecular Weight | 129.04 g/mol |
| LogP | -0.1147 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 129.04259 |
| Heavy Atoms | 9 |
| Complexity | 137.13853 |
Chemical Identifiers
| CAS Number | 50835-77-3 |
|---|---|
| SMILES | COC(=O)CCN=C=O |
Product Overview
Methyl 3-isocyanatopropanoate (CAS 50835-77-3), with molecular formula C5H7NO3 and molecular weight 129.04 g/mol. IUPAC: methyl 3-isocyanatopropanoate.
Chemical Property Profile of Methyl 3-isocyanatopropanoate
Property Insights of Methyl 3-isocyanatopropanoate
The XLogP value of -0.1147 indicates that Methyl 3-isocyanatopropanoate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 55.73 Ų, Methyl 3-isocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-isocyanatopropanoate 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 3-isocyanatopropanoate?
The CAS number of Methyl 3-isocyanatopropanoate is 50835-77-3.
What is the molecular formula of Methyl 3-isocyanatopropanoate?
The molecular formula of Methyl 3-isocyanatopropanoate is C5H7NO3.
What is the molecular weight of Methyl 3-isocyanatopropanoate?
The molecular weight of Methyl 3-isocyanatopropanoate is 129.04 g/mol.
Where can I buy Methyl 3-isocyanatopropanoate?
You can request a quote for Methyl 3-isocyanatopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-isocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-isocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.