丁酸1,3-苯并二氧戊环-5-基甲基酯
TL;DR: 丁酸1,3-苯并二氧戊环-5-基甲基酯 (CAS 6890-27-3) 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.
丁酸1,3-苯并二氧戊环-5-基甲基酯
1,3-benzodioxol-5-ylmethyl butanoate
Also Known As: Piperonyl isobutyrate, NCIOpen2_003408, 1,3-benzodioxol-5-ylmethyl butanoate, (2H-1,3-benzodioxol-5-yl)methyl butanoate, Butanoic acid, 1,3-benzodioxol-5-ylmethyl ester
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 241.0 |
Chemical Identifiers
| CAS Number | 6890-27-3 |
|---|---|
| SMILES | CCCC(=O)OCC1=CC2=C(C=C1)OCO2 |
| InChIKey | JGTACHFOYJUNQJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁酸1,3-苯并二氧戊环-5-基甲基酯 (CAS 6890-27-3), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 1,3-benzodioxol-5-ylmethyl butanoate.
Chemical Property Profile of 丁酸1,3-苯并二氧戊环-5-基甲基酯
Property Insights of 丁酸1,3-苯并二氧戊环-5-基甲基酯
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁酸1,3-苯并二氧戊环-5-基甲基酯. With a topological polar surface area (TPSA) of 44.8 Ų, 丁酸1,3-苯并二氧戊环-5-基甲基酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁酸1,3-苯并二氧戊环-5-基甲基酯 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 丁酸1,3-苯并二氧戊环-5-基甲基酯?
The CAS number of 丁酸1,3-苯并二氧戊环-5-基甲基酯 is 6890-27-3.
What is the molecular formula of 丁酸1,3-苯并二氧戊环-5-基甲基酯?
The molecular formula of 丁酸1,3-苯并二氧戊环-5-基甲基酯 is C12H14O4.
What is the molecular weight of 丁酸1,3-苯并二氧戊环-5-基甲基酯?
The molecular weight of 丁酸1,3-苯并二氧戊环-5-基甲基酯 is 222.09 g/mol.
Where can I buy 丁酸1,3-苯并二氧戊环-5-基甲基酯?
You can request a quote for 丁酸1,3-苯并二氧戊环-5-基甲基酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁酸1,3-苯并二氧戊环-5-基甲基酯?
Yes, KEHONG BIO provides custom synthesis services for 丁酸1,3-苯并二氧戊环-5-基甲基酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.