Safrole I
TL;DR: Safrole I (CAS 30418-50-9) is a chemical compound with molecular formula C12H15NO3 and molecular weight 221.11 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-(dimethylamino)propan-1-one
Also Known As: Safrole I, 1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propan-1-one, 1-Propanone, 1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)-, 5-19-08-00644 (Beilstein Handbook Reference), BAS 01293626
| Molecular Formula | C12H15NO3 |
|---|---|
| Molecular Weight | 221.11 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 38.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 221.1052 |
| Heavy Atoms | 16 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 30418-50-9 |
|---|---|
| SMILES | CN(C)CCC(=O)C1=CC2=C(C=C1)OCO2 |
| InChIKey | PWBLOELLKGNDKI-UHFFFAOYSA-N |
Product Overview
Safrole I (CAS 30418-50-9), with molecular formula C12H15NO3 and molecular weight 221.11 g/mol. IUPAC: 1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propan-1-one.
Chemical Property Profile of Safrole I
Property Insights of Safrole I
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Safrole I. With a topological polar surface area (TPSA) of 38.8 Ų, Safrole I exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Safrole I 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 I?
The CAS number of Safrole I is 30418-50-9.
What is the molecular formula of Safrole I?
The molecular formula of Safrole I is C12H15NO3.
What is the molecular weight of Safrole I?
The molecular weight of Safrole I is 221.11 g/mol.
Where can I buy Safrole I?
You can request a quote for Safrole I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Safrole I?
Yes, KEHONG BIO provides custom synthesis services for Safrole I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.