Methyl alpha-cyano-1-cyclohexene-1-acetate
TL;DR: Methyl alpha-cyano-1-cyclohexene-1-acetate (CAS 80632-53-7) is a chemical compound with molecular formula C10H13NO2 and molecular weight 179.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-cyano-2-(cyclohexen-1-yl)acetate
Also Known As: EINECS 279-519-1, Methyl alpha-cyano-1-cyclohexene-1-acetate, methyl 2-cyano-2-(cyclohexen-1-yl)acetate, Methyl cyano(cyclohex-1-en-1-yl)acetate, methylalpha-cyano-1-cyclohexene-1-acetate
| Molecular Formula | C10H13NO2 |
|---|---|
| Molecular Weight | 179.09 g/mol |
| LogP | 1.79958 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.09464 |
| Heavy Atoms | 13 |
| Complexity | 262.58853 |
Chemical Identifiers
| CAS Number | 80632-53-7 |
|---|---|
| SMILES | COC(=O)C(C#N)C1=CCCCC1 |
Product Overview
Methyl alpha-cyano-1-cyclohexene-1-acetate (CAS 80632-53-7), with molecular formula C10H13NO2 and molecular weight 179.09 g/mol. IUPAC: methyl 2-cyano-2-(cyclohexen-1-yl)acetate.
Chemical Property Profile of Methyl alpha-cyano-1-cyclohexene-1-acetate
Property Insights of Methyl alpha-cyano-1-cyclohexene-1-acetate
The XLogP value of 1.79958 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl alpha-cyano-1-cyclohexene-1-acetate. With a topological polar surface area (TPSA) of 50.09 Ų, Methyl alpha-cyano-1-cyclohexene-1-acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl alpha-cyano-1-cyclohexene-1-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 Methyl alpha-cyano-1-cyclohexene-1-acetate?
The CAS number of Methyl alpha-cyano-1-cyclohexene-1-acetate is 80632-53-7.
What is the molecular formula of Methyl alpha-cyano-1-cyclohexene-1-acetate?
The molecular formula of Methyl alpha-cyano-1-cyclohexene-1-acetate is C10H13NO2.
What is the molecular weight of Methyl alpha-cyano-1-cyclohexene-1-acetate?
The molecular weight of Methyl alpha-cyano-1-cyclohexene-1-acetate is 179.09 g/mol.
Where can I buy Methyl alpha-cyano-1-cyclohexene-1-acetate?
You can request a quote for Methyl alpha-cyano-1-cyclohexene-1-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl alpha-cyano-1-cyclohexene-1-acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl alpha-cyano-1-cyclohexene-1-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.