Methyl 4-bromobut-2-enoate
TL;DR: Methyl 4-bromobut-2-enoate (CAS 1117-71-1) is a chemical compound with molecular formula C5H7BrO2 and molecular weight 177.96294 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 4-bromobut-2-enoate
Also Known As: Methyl 4-bromocrotonate, methyl 4-bromobut-2-enoate, methyl4-bromocrotonate, Afatinib Impurity 39, (E)-Methyl 4-bromobut-2-enoate
Application Areas
Top 5 of 11 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H7BrO2 |
| Molecular Weight | 177.96294 g/mol |
| XLogP | 1.1 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 177.96294 Da |
| Heavy Atoms | 8 |
| Complexity | 98.0 |
| SMILES | COC(=O)C=CCBr |
| InChIKey | RWIKCBHOVNDESJ-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 4-bromobut-2-enoate
Property Insights of Methyl 4-bromobut-2-enoate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-bromobut-2-enoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4-bromobut-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-bromobut-2-enoate 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
What is the CAS number of Methyl 4-bromobut-2-enoate?
The CAS number of Methyl 4-bromobut-2-enoate is 1117-71-1.
What is the molecular formula of Methyl 4-bromobut-2-enoate?
The molecular formula of Methyl 4-bromobut-2-enoate is C5H7BrO2.
What is the molecular weight of Methyl 4-bromobut-2-enoate?
The molecular weight of Methyl 4-bromobut-2-enoate is 177.96294 g/mol.
Where can I buy Methyl 4-bromobut-2-enoate?
You can request a quote for Methyl 4-bromobut-2-enoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 4-bromobut-2-enoate?
Yes, CoreyChem provides custom synthesis services for Methyl 4-bromobut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.