1-Cyanobut-2-enyl acetate
TL;DR: 1-Cyanobut-2-enyl acetate (CAS 68020-98-4) is a chemical compound with molecular formula C7H9NO2 and molecular weight 139.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyanobut-2-enyl acetate
Also Known As: 1-cyanobut-2-enyl acetate, [(E)-1-cyanobut-2-enyl] acetate
| Molecular Formula | C7H9NO2 |
|---|---|
| Molecular Weight | 139.06 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 139.06332 |
| Heavy Atoms | 10 |
| Complexity | 187.0 |
Chemical Identifiers
| CAS Number | 68020-98-4 |
|---|---|
| SMILES | CC=CC(C#N)OC(=O)C |
| InChIKey | MGQIAXDDBFRKHG-UHFFFAOYSA-N |
Product Overview
1-Cyanobut-2-enyl acetate (CAS 68020-98-4), with molecular formula C7H9NO2 and molecular weight 139.06 g/mol. IUPAC: 1-cyanobut-2-enyl acetate.
Chemical Property Profile of 1-Cyanobut-2-enyl acetate
Property Insights of 1-Cyanobut-2-enyl acetate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyanobut-2-enyl acetate. With a topological polar surface area (TPSA) of 50.1 Ų, 1-Cyanobut-2-enyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Cyanobut-2-enyl acetate 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 1-Cyanobut-2-enyl acetate?
The CAS number of 1-Cyanobut-2-enyl acetate is 68020-98-4.
What is the molecular formula of 1-Cyanobut-2-enyl acetate?
The molecular formula of 1-Cyanobut-2-enyl acetate is C7H9NO2.
What is the molecular weight of 1-Cyanobut-2-enyl acetate?
The molecular weight of 1-Cyanobut-2-enyl acetate is 139.06 g/mol.
Where can I buy 1-Cyanobut-2-enyl acetate?
You can request a quote for 1-Cyanobut-2-enyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyanobut-2-enyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyanobut-2-enyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.