Ethyl 2-bromo-2-cyanoacetate
TL;DR: Ethyl 2-bromo-2-cyanoacetate (CAS 1187-46-8) is a chemical compound with molecular formula C5H6BrNO2 and molecular weight 190.95819 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-bromo-2-cyanoacetate
Also Known As: ethyl 2-bromo-2-cyanoacetate, ethyl bromocyanoacetate, ethylbromocyanoacetate, ethyl 2-bromocyanoacetate, ethyl bromo(cyano)acetate
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H6BrNO2 |
| Molecular Weight | 190.95819 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 190.95819 Da |
| Heavy Atoms | 9 |
| Complexity | 148.0 |
| SMILES | CCOC(=O)C(C#N)Br |
| InChIKey | QFGBTDLJOFKSQL-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 2-bromo-2-cyanoacetate
Property Insights of Ethyl 2-bromo-2-cyanoacetate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-bromo-2-cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-bromo-2-cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-bromo-2-cyanoacetate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Ethyl 2-bromo-2-cyanoacetate?
The CAS number of Ethyl 2-bromo-2-cyanoacetate is 1187-46-8.
What is the molecular formula of Ethyl 2-bromo-2-cyanoacetate?
The molecular formula of Ethyl 2-bromo-2-cyanoacetate is C5H6BrNO2.
What is the molecular weight of Ethyl 2-bromo-2-cyanoacetate?
The molecular weight of Ethyl 2-bromo-2-cyanoacetate is 190.95819 g/mol.
Where can I buy Ethyl 2-bromo-2-cyanoacetate?
You can request a quote for Ethyl 2-bromo-2-cyanoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 2-bromo-2-cyanoacetate?
Yes, CoreyChem provides custom synthesis services for Ethyl 2-bromo-2-cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.