3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate
TL;DR: 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate (CAS 6313-72-0) is a chemical compound with molecular formula C13H15BrO4 and molecular weight 314.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpropyl] acetate
Also Known As: starbld0019079, 3-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate, 3-(6-Bromobenzo[d][1,3]dioxol-5-yl)-2-methylpropyl acetate, [3-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpropyl] acetate, 3-(6-BROMO-2H-1,3-BENZODIOXOL-5-YL)-2-METHYLPROPYL ACETATE
| Molecular Formula | C13H15BrO4 |
|---|---|
| Molecular Weight | 314.02 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 314.01538 |
| Heavy Atoms | 18 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 6313-72-0 |
|---|---|
| SMILES | CC(CC1=CC2=C(C=C1Br)OCO2)COC(=O)C |
| InChIKey | HNIQDLCYAMWCHA-UHFFFAOYSA-N |
Product Overview
3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate (CAS 6313-72-0), with molecular formula C13H15BrO4 and molecular weight 314.02 g/mol. IUPAC: [3-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpropyl] acetate.
Chemical Property Profile of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate
Property Insights of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate
The XLogP value of 3.4 indicates that 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.8 Ų, 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate 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-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate?
The CAS number of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate is 6313-72-0.
What is the molecular formula of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate?
The molecular formula of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate is C13H15BrO4.
What is the molecular weight of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate?
The molecular weight of 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate is 314.02 g/mol.
Where can I buy 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate?
You can request a quote for 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-(6-Bromo-1,3-benzodioxol-5-yl)-2-methylpropyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.