methyl 3-phenylbut-2-enoate
TL;DR: methyl 3-phenylbut-2-enoate (CAS 5440-87-9) is a chemical compound with molecular formula C11H12O2 and molecular weight 176.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-phenylbut-2-enoate
Also Known As: methyl 3-phenylbut-2-enoate, 2-Butenoic acid, 3-phenyl-, methyl ester, 2-Butenoic acid, 3-phenyl-, methyl ester, (E)-, 2-Butenoic acid, 3-phenyl-, methyl ester, (Z)-
| Molecular Formula | C11H12O2 |
|---|---|
| Molecular Weight | 176.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 176.08372 |
| Heavy Atoms | 13 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 5440-87-9 |
|---|---|
| SMILES | CC(=CC(=O)OC)C1=CC=CC=C1 |
| InChIKey | TYXHBFGDAZRKNT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
methyl 3-phenylbut-2-enoate (CAS 5440-87-9), with molecular formula C11H12O2 and molecular weight 176.08 g/mol. IUPAC: methyl 3-phenylbut-2-enoate.
Chemical Property Profile of methyl 3-phenylbut-2-enoate
Property Insights of methyl 3-phenylbut-2-enoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 3-phenylbut-2-enoate. With a topological polar surface area (TPSA) of 26.3 Ų, methyl 3-phenylbut-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 3-phenylbut-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
Frequently Asked Questions
What is the CAS number of methyl 3-phenylbut-2-enoate?
The CAS number of methyl 3-phenylbut-2-enoate is 5440-87-9.
What is the molecular formula of methyl 3-phenylbut-2-enoate?
The molecular formula of methyl 3-phenylbut-2-enoate is C11H12O2.
What is the molecular weight of methyl 3-phenylbut-2-enoate?
The molecular weight of methyl 3-phenylbut-2-enoate is 176.08 g/mol.
Where can I buy methyl 3-phenylbut-2-enoate?
You can request a quote for methyl 3-phenylbut-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-phenylbut-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-phenylbut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.