3'-Acetoxysafrole
TL;DR: 3'-Acetoxysafrole (CAS 42461-90-5) is a chemical compound with molecular formula C12H12O4 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
Also Known As: 3'-Acetoxysafrole, 3'-Acetoxy-safrole, 3 -Acetoxysafrole, 3- -1-propen-1-olacetate, Acetic acid, 1,3-benzodioxol-5-yl allyl ester
| Molecular Formula | C12H12O4 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 2.0346 |
| Topological Polar Surface Area | 44.76 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 220.07356 |
| Heavy Atoms | 16 |
| Complexity | 423.02698 |
Chemical Identifiers
| CAS Number | 42461-90-5 |
|---|---|
| SMILES | CC(=O)O/C=C/CC1=CC2=C(C=C1)OCO2 |
Product Overview
3'-Acetoxysafrole (CAS 42461-90-5), with molecular formula C12H12O4 and molecular weight 220.07 g/mol. IUPAC: [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate.
Chemical Property Profile of 3'-Acetoxysafrole
Property Insights of 3'-Acetoxysafrole
The XLogP value of 2.0346 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3'-Acetoxysafrole. With a topological polar surface area (TPSA) of 44.76 Ų, 3'-Acetoxysafrole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3'-Acetoxysafrole 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 3'-Acetoxysafrole?
The CAS number of 3'-Acetoxysafrole is 42461-90-5.
What is the molecular formula of 3'-Acetoxysafrole?
The molecular formula of 3'-Acetoxysafrole is C12H12O4.
What is the molecular weight of 3'-Acetoxysafrole?
The molecular weight of 3'-Acetoxysafrole is 220.07 g/mol.
Where can I buy 3'-Acetoxysafrole?
You can request a quote for 3'-Acetoxysafrole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3'-Acetoxysafrole?
Yes, KEHONG BIO provides custom synthesis services for 3'-Acetoxysafrole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.