Methyl 2-cyanobutanoate
TL;DR: Methyl 2-cyanobutanoate (CAS 53692-87-8) 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 2-cyanobutanoate
Also Known As: Methyl 2-cyanobutanoate, methyl cyanobutanoate, Methyl 2-cyanobutyrate, 2-Cyanobutanoicacidmethylester, 2-Cyanobutanoic acid methyl ester
| Molecular Formula | C6H9NO2 |
|---|---|
| Molecular Weight | 127.06 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 127.06333 |
| Heavy Atoms | 9 |
| Complexity | 144.0 |
Chemical Identifiers
| CAS Number | 53692-87-8 |
|---|---|
| SMILES | CCC(C#N)C(=O)OC |
| InChIKey | DZTZUXKILWFDMG-UHFFFAOYSA-N |
Product Overview
Methyl 2-cyanobutanoate (CAS 53692-87-8), with molecular formula C6H9NO2 and molecular weight 127.06 g/mol. IUPAC: methyl 2-cyanobutanoate.
Chemical Property Profile of Methyl 2-cyanobutanoate
Property Insights of Methyl 2-cyanobutanoate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyanobutanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Methyl 2-cyanobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-cyanobutanoate 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 2-cyanobutanoate?
The CAS number of Methyl 2-cyanobutanoate is 53692-87-8.
What is the molecular formula of Methyl 2-cyanobutanoate?
The molecular formula of Methyl 2-cyanobutanoate is C6H9NO2.
What is the molecular weight of Methyl 2-cyanobutanoate?
The molecular weight of Methyl 2-cyanobutanoate is 127.06 g/mol.
Where can I buy Methyl 2-cyanobutanoate?
You can request a quote for Methyl 2-cyanobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-cyanobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-cyanobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.