4-Bromo-3-methyl-but-2-enoic acid methyl ester
TL;DR: 4-Bromo-3-methyl-but-2-enoic acid methyl ester (CAS 50465-52-6) is a chemical compound with molecular formula C6H9BrO2 and molecular weight 191.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-bromo-3-methylbut-2-enoate
Also Known As: methyl 4-bromo-3-methylbut-2-enoate, 4-bromo-3-methyl-but-2-enoic acid methyl ester, 2-Butenoic acid, 4-bromo-3-methyl-, methyl ester, 2-Butenoic acid, 4-bromo-3-methyl-, methyl ester, (2E)-
| Molecular Formula | C6H9BrO2 |
|---|---|
| Molecular Weight | 191.98 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 191.97859 |
| Heavy Atoms | 9 |
| Complexity | 129.0 |
Chemical Identifiers
| CAS Number | 50465-52-6 |
|---|---|
| SMILES | CC(=CC(=O)OC)CBr |
| InChIKey | BBMCPEOFGAIHQK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Bromo-3-methyl-but-2-enoic acid methyl ester (CAS 50465-52-6), with molecular formula C6H9BrO2 and molecular weight 191.98 g/mol. IUPAC: methyl 4-bromo-3-methylbut-2-enoate.
Chemical Property Profile of 4-Bromo-3-methyl-but-2-enoic acid methyl ester
Property Insights of 4-Bromo-3-methyl-but-2-enoic acid methyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Bromo-3-methyl-but-2-enoic acid methyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, 4-Bromo-3-methyl-but-2-enoic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-3-methyl-but-2-enoic acid methyl ester 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 4-Bromo-3-methyl-but-2-enoic acid methyl ester?
The CAS number of 4-Bromo-3-methyl-but-2-enoic acid methyl ester is 50465-52-6.
What is the molecular formula of 4-Bromo-3-methyl-but-2-enoic acid methyl ester?
The molecular formula of 4-Bromo-3-methyl-but-2-enoic acid methyl ester is C6H9BrO2.
What is the molecular weight of 4-Bromo-3-methyl-but-2-enoic acid methyl ester?
The molecular weight of 4-Bromo-3-methyl-but-2-enoic acid methyl ester is 191.98 g/mol.
Where can I buy 4-Bromo-3-methyl-but-2-enoic acid methyl ester?
You can request a quote for 4-Bromo-3-methyl-but-2-enoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-3-methyl-but-2-enoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-3-methyl-but-2-enoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.