Bronate
TL;DR: Bronate (CAS 8068-17-5) is a chemical compound with molecular formula C16H12Br2ClNO4 and molecular weight 474.88 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chloro-2-methylphenoxy)acetic acid;3,5-dibromo-4-hydroxybenzonitrile
Also Known As: Bronate, Buctril A, MCPA - bromoxynil mixt., Bromoxynil - MCPA mixt., Acetic acid, (4-chloro-2-methylphenoxy)-, mixt. with 3,5-dibromo-4-hydroxybenzonitrile
| Molecular Formula | C16H12Br2ClNO4 |
|---|---|
| Molecular Weight | 474.88 g/mol |
| LogP | 4.9007 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 474.88217 |
| Heavy Atoms | 24 |
| Complexity | 360.0 |
Chemical Identifiers
| CAS Number | 8068-17-5 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Cl)OCC(=O)O.C1=C(C=C(C(=C1Br)O)Br)C#N |
| InChIKey | OYSRXGQDYWTBQU-UHFFFAOYSA-N |
Product Overview
Bronate (CAS 8068-17-5), with molecular formula C16H12Br2ClNO4 and molecular weight 474.88 g/mol. IUPAC: 2-(4-chloro-2-methylphenoxy)acetic acid;3,5-dibromo-4-hydroxybenzonitrile.
Chemical Property Profile of Bronate
Property Insights of Bronate
The XLogP value of 4.9007 indicates that Bronate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Bronate. Following Lipinski's Rule of Five, Bronate has 2 hydrogen bond donor(s) and 5 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 Bronate?
The CAS number of Bronate is 8068-17-5.
What is the molecular formula of Bronate?
The molecular formula of Bronate is C16H12Br2ClNO4.
What is the molecular weight of Bronate?
The molecular weight of Bronate is 474.88 g/mol.
Where can I buy Bronate?
You can request a quote for Bronate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bronate?
Yes, KEHONG BIO provides custom synthesis services for Bronate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.