4-溴-2-丁烯酸
TL;DR: 4-溴-2-丁烯酸 (CAS 13991-36-1) is a chemical compound with molecular formula C4H5BrO2 and molecular weight 163.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-溴-2-丁烯酸
4-bromobut-2-enoic acid
Also Known As: 4-Bromocrotonic acid, 4-bromobut-2-enoic acid, (E)-4-bromobut-2-enoic acid, 4-bromo-2-butenoic acid, trans-4-Bromo-2-butenoic Acid
| Molecular Formula | C4H5BrO2 |
|---|---|
| Molecular Weight | 163.95 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.9473 |
| Heavy Atoms | 7 |
| Complexity | 87.0 |
Chemical Identifiers
| CAS Number | 13991-36-1 |
|---|---|
| SMILES | C(C=CC(=O)O)Br |
| InChIKey | DOTGZROJTAUYFQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-溴-2-丁烯酸 (CAS 13991-36-1), with molecular formula C4H5BrO2 and molecular weight 163.95 g/mol. IUPAC: 4-bromobut-2-enoic acid.
Chemical Property Profile of 4-溴-2-丁烯酸
Property Insights of 4-溴-2-丁烯酸
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-溴-2-丁烯酸. With a topological polar surface area (TPSA) of 37.3 Ų, 4-溴-2-丁烯酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-溴-2-丁烯酸 has 1 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-溴-2-丁烯酸?
The CAS number of 4-溴-2-丁烯酸 is 13991-36-1.
What is the molecular formula of 4-溴-2-丁烯酸?
The molecular formula of 4-溴-2-丁烯酸 is C4H5BrO2.
What is the molecular weight of 4-溴-2-丁烯酸?
The molecular weight of 4-溴-2-丁烯酸 is 163.95 g/mol.
Where can I buy 4-溴-2-丁烯酸?
You can request a quote for 4-溴-2-丁烯酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-溴-2-丁烯酸?
Yes, KEHONG BIO provides custom synthesis services for 4-溴-2-丁烯酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.