依他尼酸
TL;DR: 依他尼酸 (CAS 58-54-8) is a chemical compound with molecular formula C13H12Cl2O4 and molecular weight 302.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
依他尼酸
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
Also Known As: ETHACRYNIC ACID, Etacrynic Acid, ethacrynate, Etacrinic acid, Hydromedin
| Molecular Formula | C13H12Cl2O4 |
|---|---|
| Molecular Weight | 302.01 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 302.01126 |
| Heavy Atoms | 19 |
| Complexity | 370.0 |
| Melting Point | 122.2 °C |
| Solubility | less than 1 mg/mL at 75 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 58-54-8 |
|---|---|
| SMILES | CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl |
| InChIKey | AVOLMBLBETYQHX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
依他尼酸 (CAS 58-54-8), with molecular formula C13H12Cl2O4 and molecular weight 302.01 g/mol. IUPAC: 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid.
Chemical Property Profile of 依他尼酸
Property Insights of 依他尼酸
The XLogP value of 3.8 indicates that 依他尼酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 依他尼酸. Following Lipinski's Rule of Five, 依他尼酸 has 1 hydrogen bond donor(s) and 4 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 依他尼酸?
The CAS number of 依他尼酸 is 58-54-8.
What is the molecular formula of 依他尼酸?
The molecular formula of 依他尼酸 is C13H12Cl2O4.
What is the molecular weight of 依他尼酸?
The molecular weight of 依他尼酸 is 302.01 g/mol.
Where can I buy 依他尼酸?
You can request a quote for 依他尼酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 依他尼酸?
Yes, KEHONG BIO provides custom synthesis services for 依他尼酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.