Methyl 4-cyano-3-oxobutanoate
TL;DR: Methyl 4-cyano-3-oxobutanoate (CAS 419572-99-9) is a chemical compound with molecular formula C6H7NO3 and molecular weight 141.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-cyano-3-oxobutanoate
Also Known As: methyl 4-cyano-3-oxobutanoate, methyl 4-cyanoacetoacetate, Methyl 4-cyano-3-oxo-butanoate
| Molecular Formula | C6H7NO3 |
|---|---|
| Molecular Weight | 141.04 g/mol |
| LogP | 0.03228 |
| Topological Polar Surface Area | 67.16 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 141.04259 |
| Heavy Atoms | 10 |
| Complexity | 179.92218 |
Chemical Identifiers
| CAS Number | 419572-99-9 |
|---|---|
| SMILES | COC(=O)CC(=O)CC#N |
Product Overview
Methyl 4-cyano-3-oxobutanoate (CAS 419572-99-9), with molecular formula C6H7NO3 and molecular weight 141.04 g/mol. IUPAC: methyl 4-cyano-3-oxobutanoate.
Chemical Property Profile of Methyl 4-cyano-3-oxobutanoate
Property Insights of Methyl 4-cyano-3-oxobutanoate
The XLogP value of 0.03228 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-cyano-3-oxobutanoate. The TPSA of 67.16 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-cyano-3-oxobutanoate. Following Lipinski's Rule of Five, Methyl 4-cyano-3-oxobutanoate 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 4-cyano-3-oxobutanoate?
The CAS number of Methyl 4-cyano-3-oxobutanoate is 419572-99-9.
What is the molecular formula of Methyl 4-cyano-3-oxobutanoate?
The molecular formula of Methyl 4-cyano-3-oxobutanoate is C6H7NO3.
What is the molecular weight of Methyl 4-cyano-3-oxobutanoate?
The molecular weight of Methyl 4-cyano-3-oxobutanoate is 141.04 g/mol.
Where can I buy Methyl 4-cyano-3-oxobutanoate?
You can request a quote for Methyl 4-cyano-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-cyano-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-cyano-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.