(2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
TL;DR: (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CAS 72791-61-8) is a chemical compound with molecular formula C11H9NO4 and molecular weight 219.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Also Known As: (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, benzylidenemalononitrile (BMN) deriv. 32, 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, 4-Hydroxy-3-methoxy-alpha-cyanocinnamic acid, J1.269.230G
| Molecular Formula | C11H9NO4 |
|---|---|
| Molecular Weight | 219.05 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 219.05316 |
| Heavy Atoms | 16 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 72791-61-8 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)O)O |
| InChIKey | VBHMEVXDNSXEME-XBXARRHUSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CAS 72791-61-8), with molecular formula C11H9NO4 and molecular weight 219.05 g/mol. IUPAC: (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
Chemical Property Profile of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Property Insights of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid. Following Lipinski's Rule of Five, (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid has 2 hydrogen bond donor(s) and 5 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 (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The CAS number of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is 72791-61-8.
What is the molecular formula of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The molecular formula of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is C11H9NO4.
What is the molecular weight of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The molecular weight of (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is 219.05 g/mol.
Where can I buy (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
You can request a quote for (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for (2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.