Methyl 3-cyano-2-methylpropionate
TL;DR: Methyl 3-cyano-2-methylpropionate (CAS 39585-12-1) 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.
methyl 3-cyano-2-methylpropanoate
Also Known As: Methyl 3-cyano-2-methylpropionate, methyl 3-cyano-2-methylpropanoate, methyl 3-cyanoisobutyrate, methyl-3-cyanoisobutyrate, methyl-3-cyano-isobutyrate
| Molecular Formula | C6H9NO2 |
|---|---|
| Molecular Weight | 127.06 g/mol |
| LogP | 0.70918 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 127.06333 |
| Heavy Atoms | 9 |
| Complexity | 136.4835 |
Chemical Identifiers
| CAS Number | 39585-12-1 |
|---|---|
| SMILES | CC(CC#N)C(=O)OC |
Product Overview
Methyl 3-cyano-2-methylpropionate (CAS 39585-12-1), with molecular formula C6H9NO2 and molecular weight 127.06 g/mol. IUPAC: methyl 3-cyano-2-methylpropanoate.
Chemical Property Profile of Methyl 3-cyano-2-methylpropionate
Property Insights of Methyl 3-cyano-2-methylpropionate
The XLogP value of 0.70918 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-cyano-2-methylpropionate. With a topological polar surface area (TPSA) of 50.09 Ų, Methyl 3-cyano-2-methylpropionate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-cyano-2-methylpropionate 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 Methyl 3-cyano-2-methylpropionate?
The CAS number of Methyl 3-cyano-2-methylpropionate is 39585-12-1.
What is the molecular formula of Methyl 3-cyano-2-methylpropionate?
The molecular formula of Methyl 3-cyano-2-methylpropionate is C6H9NO2.
What is the molecular weight of Methyl 3-cyano-2-methylpropionate?
The molecular weight of Methyl 3-cyano-2-methylpropionate is 127.06 g/mol.
Where can I buy Methyl 3-cyano-2-methylpropionate?
You can request a quote for Methyl 3-cyano-2-methylpropionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-cyano-2-methylpropionate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-cyano-2-methylpropionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.