Safrole III
TL;DR: Safrole III (CAS 30418-52-1) is a chemical compound with molecular formula C14H17NO3 and molecular weight 247.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
Also Known As: Safrole III, 5-20-01-00500 (Beilstein Handbook Reference), 3-Pyrrolidino-1-(3,4-methylenedioxyphenyl)-1-propanone, 1-Propanone, 1-(1,3-benzodioxol-5-yl)-3-(1-pyrrolidinyl)-, Propiophenone, 3',4'-(methylenedioxy)-3-(1-pyrrolidinyl)-
| Molecular Formula | C14H17NO3 |
|---|---|
| Molecular Weight | 247.12 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 38.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 247.12085 |
| Heavy Atoms | 18 |
| Complexity | 301.0 |
Chemical Identifiers
| CAS Number | 30418-52-1 |
|---|---|
| SMILES | C1CCN(C1)CCC(=O)C2=CC3=C(C=C2)OCO3 |
| InChIKey | YBUWNTDJQFATRD-UHFFFAOYSA-N |
Product Overview
Safrole III (CAS 30418-52-1), with molecular formula C14H17NO3 and molecular weight 247.12 g/mol. IUPAC: 1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-1-one.
Chemical Property Profile of Safrole III
Property Insights of Safrole III
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Safrole III. With a topological polar surface area (TPSA) of 38.8 Ų, Safrole III exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Safrole III 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 Safrole III?
The CAS number of Safrole III is 30418-52-1.
What is the molecular formula of Safrole III?
The molecular formula of Safrole III is C14H17NO3.
What is the molecular weight of Safrole III?
The molecular weight of Safrole III is 247.12 g/mol.
Where can I buy Safrole III?
You can request a quote for Safrole III directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Safrole III?
Yes, KEHONG BIO provides custom synthesis services for Safrole III and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.