1'-Acetoxy-2',3'-dihydrosafrole
TL;DR: 1'-Acetoxy-2',3'-dihydrosafrole (CAS 95719-26-9) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1,3-benzodioxol-5-yl)propyl acetate
Also Known As: 1'-Acetoxy-2',3'-dihydrosafrole, 1, .alpha.-ethyl-, acetate, Piperonyl alcohol, alpha-ethyl-, acetate, 1,3-benzodioxole-5-methanol,, A-ethyl-, acetate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 253.0 |
Chemical Identifiers
| CAS Number | 95719-26-9 |
|---|---|
| SMILES | CCC(C1=CC2=C(C=C1)OCO2)OC(=O)C |
| InChIKey | YDTOHZACIWPXLF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1'-Acetoxy-2',3'-dihydrosafrole (CAS 95719-26-9), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 1-(1,3-benzodioxol-5-yl)propyl acetate.
Chemical Property Profile of 1'-Acetoxy-2',3'-dihydrosafrole
Property Insights of 1'-Acetoxy-2',3'-dihydrosafrole
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1'-Acetoxy-2',3'-dihydrosafrole. With a topological polar surface area (TPSA) of 44.8 Ų, 1'-Acetoxy-2',3'-dihydrosafrole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1'-Acetoxy-2',3'-dihydrosafrole 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 1'-Acetoxy-2',3'-dihydrosafrole?
The CAS number of 1'-Acetoxy-2',3'-dihydrosafrole is 95719-26-9.
What is the molecular formula of 1'-Acetoxy-2',3'-dihydrosafrole?
The molecular formula of 1'-Acetoxy-2',3'-dihydrosafrole is C12H14O4.
What is the molecular weight of 1'-Acetoxy-2',3'-dihydrosafrole?
The molecular weight of 1'-Acetoxy-2',3'-dihydrosafrole is 222.09 g/mol.
Where can I buy 1'-Acetoxy-2',3'-dihydrosafrole?
You can request a quote for 1'-Acetoxy-2',3'-dihydrosafrole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1'-Acetoxy-2',3'-dihydrosafrole?
Yes, KEHONG BIO provides custom synthesis services for 1'-Acetoxy-2',3'-dihydrosafrole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.