2甲4氯丁酸
TL;DR: 2甲4氯丁酸 (CAS 94-81-5) is a chemical compound with molecular formula C11H13ClO3 and molecular weight 228.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2甲4氯丁酸
4-(4-chloro-2-methylphenoxy)butanoic acid
Also Known As: MCPB, Thitrol, Trifolex, Bexone, Legumex
| Molecular Formula | C11H13ClO3 |
|---|---|
| Molecular Weight | 228.06 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 228.05533 |
| Heavy Atoms | 15 |
| Complexity | 208.0 |
| Melting Point | 100 °C; (technical 95-100 °C) |
| Boiling Point | >280 °C |
| Solubility | SLIGHTLY SOL IN CARBON TETRACHLORIDE OR BENZENE; SOL IN ... ETHER |
| Vapor Pressure | 0.00000043 [mmHg] |
Chemical Identifiers
| CAS Number | 94-81-5 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Cl)OCCCC(=O)O |
| InChIKey | LLWADFLAOKUBDR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2甲4氯丁酸 (CAS 94-81-5), with molecular formula C11H13ClO3 and molecular weight 228.06 g/mol. IUPAC: 4-(4-chloro-2-methylphenoxy)butanoic acid.
Chemical Property Profile of 2甲4氯丁酸
Property Insights of 2甲4氯丁酸
The XLogP value of 3.6 indicates that 2甲4氯丁酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, 2甲4氯丁酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2甲4氯丁酸 has 1 hydrogen bond donor(s) and 3 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 2甲4氯丁酸?
The CAS number of 2甲4氯丁酸 is 94-81-5.
What is the molecular formula of 2甲4氯丁酸?
The molecular formula of 2甲4氯丁酸 is C11H13ClO3.
What is the molecular weight of 2甲4氯丁酸?
The molecular weight of 2甲4氯丁酸 is 228.06 g/mol.
Where can I buy 2甲4氯丁酸?
You can request a quote for 2甲4氯丁酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2甲4氯丁酸?
Yes, KEHONG BIO provides custom synthesis services for 2甲4氯丁酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.