Methyl 3-iminobutanoate
TL;DR: Methyl 3-iminobutanoate (CAS 64247-98-9) is a chemical compound with molecular formula C5H9NO2 and molecular weight 115.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-iminobutanoate
Also Known As: methyl 3-iminobutanoate, methyl3-iminobutanoate, Vonoprazan Impurity 113, 3-Iminobutanoic acid methyl ester, J1.687.345D
| Molecular Formula | C5H9NO2 |
|---|---|
| Molecular Weight | 115.06 g/mol |
| LogP | 0.58917 |
| Topological Polar Surface Area | 50.15 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 115.06333 |
| Heavy Atoms | 8 |
| Complexity | 108.9963 |
Chemical Identifiers
| CAS Number | 64247-98-9 |
|---|---|
| SMILES | CC(=N)CC(=O)OC |
Product Overview
Methyl 3-iminobutanoate (CAS 64247-98-9), with molecular formula C5H9NO2 and molecular weight 115.06 g/mol. IUPAC: methyl 3-iminobutanoate.
Chemical Property Profile of Methyl 3-iminobutanoate
Property Insights of Methyl 3-iminobutanoate
The XLogP value of 0.58917 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-iminobutanoate. With a topological polar surface area (TPSA) of 50.15 Ų, Methyl 3-iminobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-iminobutanoate has 1 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-iminobutanoate?
The CAS number of Methyl 3-iminobutanoate is 64247-98-9.
What is the molecular formula of Methyl 3-iminobutanoate?
The molecular formula of Methyl 3-iminobutanoate is C5H9NO2.
What is the molecular weight of Methyl 3-iminobutanoate?
The molecular weight of Methyl 3-iminobutanoate is 115.06 g/mol.
Where can I buy Methyl 3-iminobutanoate?
You can request a quote for Methyl 3-iminobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-iminobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-iminobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.