Methyl 5-bromo-2-methylbenzoate
TL;DR: Methyl 5-bromo-2-methylbenzoate (CAS 79669-49-1) is a chemical compound with molecular formula C9H9BrO2 and molecular weight 227.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-bromo-2-methylbenzoate
Also Known As: Methyl 5-bromo-2-methylbenzoate, Methyl 5-Bromo-2-methyl-benzoate, Methyl 5-bromo-o-toluate, methyl5-bromo-2-methylbenzoate, methyl 4-bromo-toluate
| Molecular Formula | C9H9BrO2 |
|---|---|
| Molecular Weight | 227.98 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 227.97859 |
| Heavy Atoms | 12 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 79669-49-1 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)Br)C(=O)OC |
| InChIKey | FDCYLMYCHALQJR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 5-bromo-2-methylbenzoate (CAS 79669-49-1), with molecular formula C9H9BrO2 and molecular weight 227.98 g/mol. IUPAC: methyl 5-bromo-2-methylbenzoate.
Chemical Property Profile of Methyl 5-bromo-2-methylbenzoate
Property Insights of Methyl 5-bromo-2-methylbenzoate
The XLogP value of 3.4 indicates that Methyl 5-bromo-2-methylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 5-bromo-2-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 5-bromo-2-methylbenzoate has 0 hydrogen bond donor(s) and 2 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 Methyl 5-bromo-2-methylbenzoate?
The CAS number of Methyl 5-bromo-2-methylbenzoate is 79669-49-1.
What is the molecular formula of Methyl 5-bromo-2-methylbenzoate?
The molecular formula of Methyl 5-bromo-2-methylbenzoate is C9H9BrO2.
What is the molecular weight of Methyl 5-bromo-2-methylbenzoate?
The molecular weight of Methyl 5-bromo-2-methylbenzoate is 227.98 g/mol.
Where can I buy Methyl 5-bromo-2-methylbenzoate?
You can request a quote for Methyl 5-bromo-2-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 5-bromo-2-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 5-bromo-2-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.