6-Bromo-1,3-benzodioxol-5-yl benzoate
TL;DR: 6-Bromo-1,3-benzodioxol-5-yl benzoate (CAS 6936-58-9) is a chemical compound with molecular formula C14H9BrO4 and molecular weight 319.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-bromo-1,3-benzodioxol-5-yl) benzoate
Also Known As: cholic acid, 6-bromo-1,3-benzodioxol-5-yl benzoate, (6-bromo-1,3-benzodioxol-5-yl) benzoate, 6-Bromo-2H-1,3-benzodioxol-5-yl benzoate, 1,3-Benzodioxol-5-ol,6-bromo-, 5-benzoate
| Molecular Formula | C14H9BrO4 |
|---|---|
| Molecular Weight | 319.97 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 319.9684 |
| Heavy Atoms | 19 |
| Complexity | 329.0 |
Chemical Identifiers
| CAS Number | 6936-58-9 |
|---|---|
| SMILES | C1OC2=CC(=C(C=C2O1)Br)OC(=O)C3=CC=CC=C3 |
| InChIKey | JEIDGPDHDMIOBQ-UHFFFAOYSA-N |
Product Overview
6-Bromo-1,3-benzodioxol-5-yl benzoate (CAS 6936-58-9), with molecular formula C14H9BrO4 and molecular weight 319.97 g/mol. IUPAC: (6-bromo-1,3-benzodioxol-5-yl) benzoate.
Chemical Property Profile of 6-Bromo-1,3-benzodioxol-5-yl benzoate
Property Insights of 6-Bromo-1,3-benzodioxol-5-yl benzoate
The XLogP value of 3.8 indicates that 6-Bromo-1,3-benzodioxol-5-yl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.8 Ų, 6-Bromo-1,3-benzodioxol-5-yl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Bromo-1,3-benzodioxol-5-yl benzoate 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 6-Bromo-1,3-benzodioxol-5-yl benzoate?
The CAS number of 6-Bromo-1,3-benzodioxol-5-yl benzoate is 6936-58-9.
What is the molecular formula of 6-Bromo-1,3-benzodioxol-5-yl benzoate?
The molecular formula of 6-Bromo-1,3-benzodioxol-5-yl benzoate is C14H9BrO4.
What is the molecular weight of 6-Bromo-1,3-benzodioxol-5-yl benzoate?
The molecular weight of 6-Bromo-1,3-benzodioxol-5-yl benzoate is 319.97 g/mol.
Where can I buy 6-Bromo-1,3-benzodioxol-5-yl benzoate?
You can request a quote for 6-Bromo-1,3-benzodioxol-5-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Bromo-1,3-benzodioxol-5-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 6-Bromo-1,3-benzodioxol-5-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.